1-(3-Chlorophenyl)cyclopropanecarbonitrile

Introduction

CAS No. :	124276-32-0	MDL No. :	MFCD01314305
Formula :	C10H8ClN	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DHNLVTGCFXWYFU-UHFFFAOYSA-N
M.W :	177.63	Pubchem ID :	15185297
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.36
TPSA :	23.79 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) :	-5.57 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	2.55
Log Po/w (WLOGP) :	2.83
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	3.48
Consensus Log Po/w :	2.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.85
Solubility :	0.25 mg/ml ; 0.00141 mol/l
Class :	Soluble
Log S (Ali) :	-2.7
Solubility :	0.357 mg/ml ; 0.00201 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.92
Solubility :	0.0216 mg/ml ; 0.000122 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P305+P351+P338+P310	UN#:	1759
Hazard Statements:	H318	Packing Group:	Ⅲ
GHS Pictogram:

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