Methyl 4-(chloromethyl)-3,5-difluorobenzoate

Introduction

CAS No. :	1263283-69-7	MDL No. :	MFCD17676601
Formula :	C9H7ClF2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RWNXTXQXCJVRLY-UHFFFAOYSA-N
M.W :	220.60	Pubchem ID :	46941414
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.4
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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.38
Log Po/w (XLOGP3) :	2.36
Log Po/w (WLOGP) :	3.18
Log Po/w (MLOGP) :	3.38
Log Po/w (SILICOS-IT) :	3.54
Consensus Log Po/w :	2.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.339 mg/ml ; 0.00154 mol/l
Class :	Soluble
Log S (Ali) :	-2.55
Solubility :	0.618 mg/ml ; 0.0028 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.06
Solubility :	0.0192 mg/ml ; 0.0000869 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.76

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H314	Packing Group:	Ⅲ
GHS Pictogram:

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