3-Ethyl-1-phenyl-1H-pyrazol-5-amine

Introduction

CAS No. :	1017781-37-1	MDL No. :	MFCD02255835
Formula :	C11H13N3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	VDDXDDOVXQJPGV-UHFFFAOYSA-N
M.W :	187.24	Pubchem ID :	20297795
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	57.74
TPSA :	43.84 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) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	2.38
Log Po/w (WLOGP) :	2.02
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	1.58
Consensus Log Po/w :	2.03

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.21 mg/ml ; 0.00112 mol/l
Class :	Soluble
Log S (Ali) :	-2.94
Solubility :	0.214 mg/ml ; 0.00114 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.0815 mg/ml ; 0.000436 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.01

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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