N-(4-(2-(3,5-Diamino-4H-pyrazol-4-ylidene)hydrazinyl)phenyl)acetamide

Introduction

CAS No. :	333326-97-9	MDL No. :	N/A
Formula :	C11H13N7O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RVUOKTLTKFSHGS-UHFFFAOYSA-N
M.W :	259.27	Pubchem ID :	1494824
Synonyms :

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.09
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	80.68
TPSA :	130.25 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) :	-8.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.13
Log Po/w (XLOGP3) :	-0.22
Log Po/w (WLOGP) :	-1.09
Log Po/w (MLOGP) :	0.35
Log Po/w (SILICOS-IT) :	0.46
Consensus Log Po/w :	-0.07

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.28
Solubility :	13.7 mg/ml ; 0.0527 mol/l
Class :	Very soluble
Log S (Ali) :	-2.06
Solubility :	2.27 mg/ml ; 0.00875 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.229 mg/ml ; 0.000885 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.08

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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