1-Chloro-4-(difluoromethyl)benzene

Introduction

CAS No. :	43141-66-8	MDL No. :	MFCD20486161
Formula :	C7H5ClF2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UNSMMYPOWHMIRS-UHFFFAOYSA-N
M.W :	162.56	Pubchem ID :	640451
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 :	36.52
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) :	-4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.02
Log Po/w (XLOGP3) :	3.59
Log Po/w (WLOGP) :	3.79
Log Po/w (MLOGP) :	3.79
Log Po/w (SILICOS-IT) :	3.33
Consensus Log Po/w :	3.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.49
Solubility :	0.0529 mg/ml ; 0.000325 mol/l
Class :	Soluble
Log S (Ali) :	-3.28
Solubility :	0.086 mg/ml ; 0.000529 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.61
Solubility :	0.0399 mg/ml ; 0.000245 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.17

Signal Word:	Warning	Class:
Precautionary Statements:	P305+P351+P338	UN#:
Hazard Statements:	H227-H315-H319-H335	Packing Group:
GHS Pictogram:

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