4-(Chloromethyl)benzoic acid

Introduction

CAS No. :	1642-81-5	MDL No. :	MFCD00002568
Formula :	C8H7ClO2	Boiling Point :	-
Linear Structure Formula :	ClCH2(C6H4)COOH	InChI Key :	OITNBJHJJGMFBN-UHFFFAOYSA-N
M.W :	170.59	Pubchem ID :	74234
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.16
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) :	-5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	2.12
Log Po/w (WLOGP) :	1.97
Log Po/w (MLOGP) :	2.25
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	2.0

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.5
Solubility :	0.533 mg/ml ; 0.00313 mol/l
Class :	Soluble
Log S (Ali) :	-2.53
Solubility :	0.498 mg/ml ; 0.00292 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.79
Solubility :	0.279 mg/ml ; 0.00164 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.15

Signal Word:	Danger	Class:	8
Precautionary Statements:	P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P260-P264-P280-P305+P351+P338-P405-P501	UN#:	1759
Hazard Statements:	H314	Packing Group:	Ⅱ
GHS Pictogram:

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