6-Amino-2,4-dichloronicotinonitrile

Introduction

CAS No. :	1589541-56-9	MDL No. :	MFCD28966659
Formula :	C6H3Cl2N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NERQNGFQIHLTGA-UHFFFAOYSA-N
M.W :	188.01	Pubchem ID :	118272254
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 :	43.38
TPSA :	62.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.24
Log Po/w (XLOGP3) :	1.81
Log Po/w (WLOGP) :	1.85
Log Po/w (MLOGP) :	0.79
Log Po/w (SILICOS-IT) :	1.91
Consensus Log Po/w :	1.52

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.53 mg/ml ; 0.00282 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.337 mg/ml ; 0.00179 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.99
Solubility :	0.194 mg/ml ; 0.00103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.99

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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