Methyl 2-(chloromethyl)benzoate

Introduction

CAS No. :	34040-62-5	MDL No. :	MFCD06200781
Formula :	C9H9ClO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AAHZCIWUDPKSJP-UHFFFAOYSA-N
M.W :	184.62	Pubchem ID :	118590
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.48
TPSA :	26.3 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) :	-5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	2.06
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	2.67
Consensus Log Po/w :	2.35

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.58
Solubility :	0.485 mg/ml ; 0.00263 mol/l
Class :	Soluble
Log S (Ali) :	-2.45
Solubility :	0.657 mg/ml ; 0.00356 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.0591 mg/ml ; 0.00032 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.56

Signal Word:	Danger	Class:	8
Precautionary Statements:	P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501	UN#:	3265
Hazard Statements:	H290-H314	Packing Group:	Ⅲ
GHS Pictogram:

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