61033-86-1 4-(4,5-Dihydro-1H-imidazol-2-yl)aniline hydrochloride

Introduction

CAS No. :	61033-86-1	MDL No. :	MFCD00463827
Formula :	C9H12ClN3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SHDZIGFWOKNAKD-UHFFFAOYSA-N
M.W :	197.67	Pubchem ID :	44783787
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	64.01
TPSA :	50.41 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) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.0
Log Po/w (WLOGP) :	0.67
Log Po/w (MLOGP) :	1.55
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	1.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	2.11 mg/ml ; 0.0107 mol/l
Class :	Very soluble
Log S (Ali) :	-1.65
Solubility :	4.45 mg/ml ; 0.0225 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.94
Solubility :	0.226 mg/ml ; 0.00114 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.22

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	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