4-Aminoisophthalonitrile

Introduction

CAS No. :	19619-22-8	MDL No. :	MFCD00270798
Formula :	C8H5N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	IPMNLGOBXWTQRV-UHFFFAOYSA-N
M.W :	143.15	Pubchem ID :	88169
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	40.28
TPSA :	73.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.1
Log Po/w (XLOGP3) :	1.12
Log Po/w (WLOGP) :	1.02
Log Po/w (MLOGP) :	0.15
Log Po/w (SILICOS-IT) :	1.05
Consensus Log Po/w :	0.89

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.84
Solubility :	2.08 mg/ml ; 0.0146 mol/l
Class :	Very soluble
Log S (Ali) :	-2.26
Solubility :	0.788 mg/ml ; 0.00551 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.19
Solubility :	0.933 mg/ml ; 0.00652 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.42

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P280-P301+P310-P311	UN#:	2811
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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