2-Hydrazinyl-1H-benzo[d]imidazole

Introduction

CAS No. :	15108-18-6	MDL No. :	MFCD00513603
Formula :	C7H8N4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PXUYWNZBZXDJEU-UHFFFAOYSA-N
M.W :	148.17	Pubchem ID :	95788
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	43.3
TPSA :	66.73 Ų

Pharmacokinetics

GI absorption :	High
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) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.3
Log Po/w (XLOGP3) :	0.83
Log Po/w (WLOGP) :	0.66
Log Po/w (MLOGP) :	0.74
Log Po/w (SILICOS-IT) :	0.53
Consensus Log Po/w :	0.61

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	2.24 mg/ml ; 0.0151 mol/l
Class :	Very soluble
Log S (Ali) :	-1.81
Solubility :	2.27 mg/ml ; 0.0154 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.58
Solubility :	0.387 mg/ml ; 0.00261 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.75

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338-P310	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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