3,4-Diaminobenzonitrile

Introduction

CAS No. :	17626-40-3	MDL No. :	MFCD00723901
Formula :	C7H7N3	Boiling Point :	-
Linear Structure Formula :	NCC6H3(NH2)2	InChI Key :	VWLLPPSBBHDXHK-UHFFFAOYSA-N
M.W :	133.15	Pubchem ID :	737285
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	39.97
TPSA :	75.83 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.74
Log Po/w (XLOGP3) :	0.37
Log Po/w (WLOGP) :	0.74
Log Po/w (MLOGP) :	0.18
Log Po/w (SILICOS-IT) :	0.37
Consensus Log Po/w :	0.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.34
Solubility :	6.05 mg/ml ; 0.0454 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	3.95 mg/ml ; 0.0297 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.73
Solubility :	2.47 mg/ml ; 0.0186 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.27

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H312-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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