3-(Chloromethyl)phenol

Introduction

CAS No. :	60760-06-7	MDL No. :	MFCD06658536
Formula :	C7H7ClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZFIKJVXBLFGISQ-UHFFFAOYSA-N
M.W :	142.58	Pubchem ID :	35683
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	38.23
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.54
Log Po/w (XLOGP3) :	1.77
Log Po/w (WLOGP) :	1.98
Log Po/w (MLOGP) :	2.14
Log Po/w (SILICOS-IT) :	2.33
Consensus Log Po/w :	1.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	0.772 mg/ml ; 0.00541 mol/l
Class :	Soluble
Log S (Ali) :	-1.81
Solubility :	2.19 mg/ml ; 0.0154 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.82
Solubility :	0.217 mg/ml ; 0.00152 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P260-P264-P270-P280-P301+P330+P331-P302+P352-P303+P361+P353-P304+P340-P305+P351+P338-P310-P332+P313-P362-P405-P501	UN#:	1759
Hazard Statements:	H302-H314-H315	Packing Group:	Ⅲ
GHS Pictogram:

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