(S)-4-Chloro-3-hydroxybutyronitrile

Introduction

CAS No. :	127913-44-4	MDL No. :	MFCD00273363
Formula :	C4H6ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LHBPNZDUNCZWFL-BYPYZUCNSA-N
M.W :	119.55	Pubchem ID :	7020425
Synonyms :

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.05
TPSA :	44.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.81
Log Po/w (XLOGP3) :	-0.11
Log Po/w (WLOGP) :	0.5
Log Po/w (MLOGP) :	0.08
Log Po/w (SILICOS-IT) :	0.6
Consensus Log Po/w :	0.38

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-0.38
Solubility :	49.8 mg/ml ; 0.417 mol/l
Class :	Very soluble
Log S (Ali) :	-0.36
Solubility :	52.0 mg/ml ; 0.435 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-0.81
Solubility :	18.3 mg/ml ; 0.153 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.29

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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