2-Amino-3,5-dibromobenzonitrile

Introduction

CAS No. :	68385-95-5	MDL No. :	MFCD00179571
Formula :	C7H4Br2N2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WLZCMGXAEXFAQA-UHFFFAOYSA-N
M.W :	275.93	Pubchem ID :	2734082
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.96
TPSA :	49.81 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.92
Log Po/w (XLOGP3) :	2.89
Log Po/w (WLOGP) :	2.67
Log Po/w (MLOGP) :	2.28
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	2.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.78
Solubility :	0.0463 mg/ml ; 0.000168 mol/l
Class :	Soluble
Log S (Ali) :	-3.6
Solubility :	0.0699 mg/ml ; 0.000253 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.83
Solubility :	0.0411 mg/ml ; 0.000149 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.84

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280	UN#:	N/A
Hazard Statements:	H302+H312+H332	Packing Group:	N/A
GHS Pictogram:

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