N-(4-(1H-1,2,3-Triazol-1-yl)benzyl)-2-(2-isopropylphenyl)-5-methylpyrimidin-4-amine

Introduction

CAS No. :	1572414-83-5	MDL No. :	MFCD28099817
Formula :	C23H24N6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VUIRVWPJNKZOSS-UHFFFAOYSA-N
M.W :	384.48	Pubchem ID :	60167849
Synonyms :		Chemical Name :	N-(4-(1H-1,2,3-Triazol-1-yl)benzyl)-2-(2-isopropylphenyl)-5-methylpyrimidin-4-amine

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	23
Fraction Csp3 :	0.22
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	115.72
TPSA :	68.52 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.83
Log Po/w (XLOGP3) :	4.59
Log Po/w (WLOGP) :	4.43
Log Po/w (MLOGP) :	3.58
Log Po/w (SILICOS-IT) :	4.06
Consensus Log Po/w :	4.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.31
Solubility :	0.0019 mg/ml ; 0.00000494 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.75
Solubility :	0.000679 mg/ml ; 0.00000177 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.45
Solubility :	0.00000138 mg/ml ; 0.0000000036 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.06

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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