16473-35-1 (4-(Chloromethyl)phenyl)methanol

Introduction

CAS No. :	16473-35-1	MDL No. :	MFCD03427011
Formula :	C8H9ClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OGALXJIOJZXBBP-UHFFFAOYSA-N
M.W :	156.61	Pubchem ID :	5107660
Synonyms :		Chemical Name :	(4-(Chloromethyl)phenyl)methanol

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.25
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	42.33
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) :	-6.12 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.95
Log Po/w (XLOGP3) :	1.6
Log Po/w (WLOGP) :	1.61
Log Po/w (MLOGP) :	2.19
Log Po/w (SILICOS-IT) :	2.64
Consensus Log Po/w :	2.0

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.13
Solubility :	1.16 mg/ml ; 0.0074 mol/l
Class :	Soluble
Log S (Ali) :	-1.64
Solubility :	3.62 mg/ml ; 0.0231 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.23
Solubility :	0.0916 mg/ml ; 0.000585 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.13

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

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