20925-27-3|4-Amino-2-chlorobenzonitrile

Introduction

CAS No. :	20925-27-3	MDL No. :	MFCD00035926
Formula :	C7H5ClN2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZFBKYGFPUCUYIF-UHFFFAOYSA-N
M.W :	152.58	Pubchem ID :	88728
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 :	1.0
Molar Refractivity :	40.57
TPSA :	49.81 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) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.32
Log Po/w (XLOGP3) :	1.78
Log Po/w (WLOGP) :	1.8
Log Po/w (MLOGP) :	1.39
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	1.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.35
Solubility :	0.679 mg/ml ; 0.00445 mol/l
Class :	Soluble
Log S (Ali) :	-2.44
Solubility :	0.549 mg/ml ; 0.00359 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.72
Solubility :	0.289 mg/ml ; 0.00189 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.48

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H317	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine