1-(Chloromethyl)-2,3-difluorobenzene

Introduction

CAS No. :	446-57-1	MDL No. :	MFCD03095320
Formula :	C7H5ClF2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OVUKQQRPTLPXTD-UHFFFAOYSA-N
M.W :	162.56	Pubchem ID :	15850139
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	36.12
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-5.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.03
Log Po/w (XLOGP3) :	2.51
Log Po/w (WLOGP) :	3.39
Log Po/w (MLOGP) :	3.79
Log Po/w (SILICOS-IT) :	3.64
Consensus Log Po/w :	3.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.81
Solubility :	0.253 mg/ml ; 0.00156 mol/l
Class :	Soluble
Log S (Ali) :	-2.16
Solubility :	1.14 mg/ml ; 0.00699 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.97
Solubility :	0.0176 mg/ml ; 0.000108 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.51

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

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