4-Chlorobutanoic acid

Introduction

CAS No. :	627-00-9	MDL No. :	MFCD00002818
Formula :	C4H7ClO2	Boiling Point :	-
Linear Structure Formula :	HOOCCH2CH2CH2Cl	InChI Key :	IPLKGJHGWCVSOG-UHFFFAOYSA-N
M.W :	122.55	Pubchem ID :	12300
Synonyms :		Chemical Name :	4-Chlorobutanoic acid

Physicochemical Properties

Num. heavy atoms :	7
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.75
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	27.91
TPSA :	37.3 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) :	-6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.11
Log Po/w (XLOGP3) :	0.64
Log Po/w (WLOGP) :	1.09
Log Po/w (MLOGP) :	0.89
Log Po/w (SILICOS-IT) :	0.8
Consensus Log Po/w :	0.91

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-0.81
Solubility :	19.2 mg/ml ; 0.157 mol/l
Class :	Very soluble
Log S (Ali) :	-1.0
Solubility :	12.3 mg/ml ; 0.1 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.04
Solubility :	11.2 mg/ml ; 0.0916 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.38

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H302-H314	Packing Group:	Ⅱ
GHS Pictogram:

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