2-(2-Imidazolyl)aniline Hydrochloride

Introduction

CAS No. :	1261269-03-7	MDL No. :	MFCD18375299
Formula :	C9H10ClN3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YXNHVDTZRQDTNX-UHFFFAOYSA-N
M.W :	195.65	Pubchem ID :	71432787
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	55.39
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 :	No
Log Kp (skin permeation) :	-6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.84
Log Po/w (WLOGP) :	2.47
Log Po/w (MLOGP) :	1.02
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	1.44

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.77
Solubility :	0.33 mg/ml ; 0.00169 mol/l
Class :	Soluble
Log S (Ali) :	-2.61
Solubility :	0.481 mg/ml ; 0.00246 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.0814 mg/ml ; 0.000416 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H320-H335	Packing Group:
GHS Pictogram:

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