3-(Chloromethyl)benzamide

Introduction

CAS No. :	135654-16-9	MDL No. :	MFCD00175948
Formula :	C8H8ClNO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OOYATKQQGVPYQR-UHFFFAOYSA-N
M.W :	169.61	Pubchem ID :	737145
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	44.3
TPSA :	43.09 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) :	-9.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.4
Log Po/w (XLOGP3) :	-3.23
Log Po/w (WLOGP) :	1.37
Log Po/w (MLOGP) :	1.84
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	0.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	0.87
Solubility :	1260.0 mg/ml ; 7.44 mol/l
Class :	Highly soluble
Log S (Ali) :	2.9
Solubility :	133000.0 mg/ml ; 786.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-3.0
Solubility :	0.169 mg/ml ; 0.000998 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.19

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P264-P270-P301+P310+P330-P405-P501	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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