939-80-0|4-Chloro-3-nitrobenzonitrile

Introduction

CAS No. :	939-80-0	MDL No. :	MFCD00016987
Formula :	C7H3ClN2O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	XBLPHYSLHRGMNW-UHFFFAOYSA-N
M.W :	182.56	Pubchem ID :	13655
Synonyms :		Chemical Name :	4-Chloro-3-nitrobenzonitrile

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.99
TPSA :	69.61 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) :	-5.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.28
Log Po/w (XLOGP3) :	2.18
Log Po/w (WLOGP) :	2.12
Log Po/w (MLOGP) :	0.86
Log Po/w (SILICOS-IT) :	0.29
Consensus Log Po/w :	1.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.65
Solubility :	0.409 mg/ml ; 0.00224 mol/l
Class :	Soluble
Log S (Ali) :	-3.28
Solubility :	0.0969 mg/ml ; 0.000531 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.48
Solubility :	0.605 mg/ml ; 0.00331 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.88

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

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