5-Benzyl-1H-pyrazol-3-amine

Introduction

CAS No. :	150712-24-6	MDL No. :	MFCD09991902
Formula :	C10H11N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VEPHCDGFBYQNGE-UHFFFAOYSA-N
M.W :	173.21	Pubchem ID :	22241660
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.1
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	2.0
Molar Refractivity :	52.45
TPSA :	54.7 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.01
Log Po/w (XLOGP3) :	1.82
Log Po/w (WLOGP) :	1.59
Log Po/w (MLOGP) :	1.56
Log Po/w (SILICOS-IT) :	2.17
Consensus Log Po/w :	1.63

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.55
Solubility :	0.483 mg/ml ; 0.00279 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.447 mg/ml ; 0.00258 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.79
Solubility :	0.0278 mg/ml ; 0.000161 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.93

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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