ID: ALA1160550

Max Phase: Preclinical

Molecular Formula: C8H18O7P2

Molecular Weight: 288.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(CCCC)CCOP(=O)(O)OP(=O)(O)O

Standard InChI:  InChI=1S/C8H18O7P2/c1-3-4-5-8(2)6-7-14-17(12,13)15-16(9,10)11/h2-7H2,1H3,(H,12,13)(H2,9,10,11)

Standard InChI Key:  WAKMOFCXZVCZQV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

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: 288.17

Molecular Weight (Monoisotopic): 288.0528

AlogP: 2.35

#Rotatable Bonds: 9

Polar Surface Area: 113.29

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.78

CX Basic pKa:

CX LogP: 1.53

CX LogD: -3.50

Aromatic Rings: 0

Heavy Atoms: 17

QED Weighted: 0.44

Np Likeness Score: 1.43

References

1. Nagaki M, Kannari H, Ishibashi J, Maki Y, Nishino T, Ogura K, Koyama T..  (1998)  Substrate specificity of thermostable farnesyl diphosphate synthase with alkyl group homologs of isopentenyl diphosphate.,  8  (18): [PMID:9873578] [10.1016/s0960-894x(98)00458-2]

Source

Source(1):

• Scientific Literature