ID: ALA1908234

Max Phase: Preclinical

Molecular Formula: C5H7Cl3

Molecular Weight: 173.47

Molecule Type: Small molecule

Representations

Synonyms (1): 1,2-Dichloroethylene
Synonyms from Alternative Forms(1):

Canonical SMILES:  C/C=C\Cl.Cl/C=C\Cl

Standard InChI:  InChI=1S/C3H5Cl.C2H2Cl2/c1-2-3-4;3-1-2-4/h2-3H,1H3;1-2H/b3-2-;2-1-

Standard InChI Key:  UKDOTCFNLHHKOF-FGRDZWBJSA-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: 173.47

Molecular Weight (Monoisotopic): 171.9613

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Fontana E, Dansette PM, Poli SM..  (2005)  Cytochrome p450 enzymes mechanism based inhibitors: common sub-structures and reactivity.,  6  (1): [PMID:16248836] [10.2174/138920005774330639]

Source

Source(1):

• Scientific Literature