3-Amino-1-phenyl-1H-pyrazol-5(4H)-one

Introduction

CAS No. :	4149-06-8	MDL No. :	MFCD00003137
Formula :	C9H9N3O	Boiling Point :	-
Linear Structure Formula :	C3H2N2O(NH2)(C6H5)	InChI Key :	-
M.W :	175.19	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	56.2
TPSA :	58.69 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) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.35
Log Po/w (XLOGP3) :	0.37
Log Po/w (WLOGP) :	-0.07
Log Po/w (MLOGP) :	1.26
Log Po/w (SILICOS-IT) :	1.01
Consensus Log Po/w :	0.78

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.43
Solubility :	6.44 mg/ml ; 0.0367 mol/l
Class :	Very soluble
Log S (Ali) :	-1.17
Solubility :	11.9 mg/ml ; 0.068 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.12
Solubility :	1.32 mg/ml ; 0.00753 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

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

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