4-Phenyl-1H-imidazol-2-amine hemisulfate

Introduction

CAS No. :	160072-56-0	MDL No. :	MFCD09832723
Formula :	C18H20N6O4S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QUOBUFFJHIDCPX-UHFFFAOYSA-N
M.W :	416.45	Pubchem ID :	45782685
Synonyms :

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	22
Fraction Csp3 :	0.0
Num. rotatable bonds :	2
Num. H-bond acceptors :	6.0
Num. H-bond donors :	6.0
Molar Refractivity :	111.08
TPSA :	192.38 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.87 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.18
Log Po/w (XLOGP3) :	1.37
Log Po/w (WLOGP) :	3.76
Log Po/w (MLOGP) :	0.17
Log Po/w (SILICOS-IT) :	1.86
Consensus Log Po/w :	1.47

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	1.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.71
Solubility :	0.0804 mg/ml ; 0.000193 mol/l
Class :	Soluble
Log S (Ali) :	-5.01
Solubility :	0.00404 mg/ml ; 0.00000971 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.173 mg/ml ; 0.000416 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.92

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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