3-(tert-Butyl)-1-(p-tolyl)-1H-pyrazol-5-amine

Introduction

CAS No. :	285984-25-0	MDL No. :	MFCD04115090
Formula :	C14H19N3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ITHNHEWXIBNEDG-UHFFFAOYSA-N
M.W :	229.32	Pubchem ID :	2974132
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	72.2
TPSA :	43.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.74
Log Po/w (XLOGP3) :	3.62
Log Po/w (WLOGP) :	3.07
Log Po/w (MLOGP) :	2.94
Log Po/w (SILICOS-IT) :	2.44
Consensus Log Po/w :	2.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.89
Solubility :	0.0296 mg/ml ; 0.000129 mol/l
Class :	Soluble
Log S (Ali) :	-4.23
Solubility :	0.0136 mg/ml ; 0.0000591 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.17
Solubility :	0.0154 mg/ml ; 0.0000671 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.28

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

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