6017-21-6 2-(Phenylazo)malononitrile

Introduction

CAS No. :	6017-21-6	MDL No. :	MFCD00524838
Formula :	C9H6N4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KLMBASWITNCMTF-UHFFFAOYSA-N
M.W :	170.17	Pubchem ID :	22347
Synonyms :		Chemical Name :	2-(Phenylazo)malononitrile

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.93
TPSA :	72.3 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) :	-5.44 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	2.67
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	2.01
Consensus Log Po/w :	1.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.79
Solubility :	0.278 mg/ml ; 0.00163 mol/l
Class :	Soluble
Log S (Ali) :	-3.84
Solubility :	0.0246 mg/ml ; 0.000144 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.71
Solubility :	0.333 mg/ml ; 0.00195 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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