4-(1H-Benzo[d]imidazol-2-yl)aniline

Introduction

CAS No. :	2963-77-1	MDL No. :	MFCD00454395
Formula :	C13H11N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VQFBXSRZSUJGOF-UHFFFAOYSA-N
M.W :	209.25	Pubchem ID :	345677
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	65.93
TPSA :	54.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.45
Log Po/w (XLOGP3) :	2.56
Log Po/w (WLOGP) :	2.82
Log Po/w (MLOGP) :	2.2
Log Po/w (SILICOS-IT) :	2.84
Consensus Log Po/w :	2.37

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.38
Solubility :	0.0877 mg/ml ; 0.000419 mol/l
Class :	Soluble
Log S (Ali) :	-3.36
Solubility :	0.0921 mg/ml ; 0.00044 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.08
Solubility :	0.00176 mg/ml ; 0.00000841 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.61

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
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