ID: ALA2288299

Max Phase: Preclinical

Molecular Formula: C10H14O

Molecular Weight: 150.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(O)c(C(C)C)c1

Standard InChI:  InChI=1S/C10H14O/c1-7(2)9-6-8(3)4-5-10(9)11/h4-7,11H,1-3H3

Standard InChI Key:  DSTPUJAJSXTJHM-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 150.22

Molecular Weight (Monoisotopic): 150.1045

AlogP: 2.82

#Rotatable Bonds: 1

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.84

CX Basic pKa:

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.65

Np Likeness Score: 0.11

References

1. TAIRA S, TAWATA S, KOBAMOTO N, TOYAMA S, YASUDA M.  (1994)  Synthesis and Fungicidal Activity of New 1, 3, 2-Oxazaphospholidine 2-Sulfides,  19  (4): [10.1584/jpestics.19.4_299]

2. TAWATA S, TAIRA S, KOBAMOTO N, ISHIHARA M, TOYAMA S.  (1996)  Synthesis and Fungicidal Activity of New Thiophosphorylated Monoterpenoids and Related Compounds,  21  (2): [10.1584/jpestics.21.141]

Source

Source(1):

• Scientific Literature