N-(4-Chloro-2-isopropoxybenzyl)-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Introduction

CAS No. :	1637300-25-4	MDL No. :	MFCD28411712
Formula :	C21H20ClN5O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WBYNZQXAAWPAGR-UHFFFAOYSA-N
M.W :	393.87	Pubchem ID :	125286314
Synonyms :		Chemical Name :	N-(4-Chloro-2-isopropoxybenzyl)-5-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	21
Fraction Csp3 :	0.19
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	111.13
TPSA :	64.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.52
Log Po/w (XLOGP3) :	4.97
Log Po/w (WLOGP) :	4.5
Log Po/w (MLOGP) :	3.53
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	4.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.57
Solubility :	0.00106 mg/ml ; 0.00000268 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.06
Solubility :	0.000343 mg/ml ; 0.000000872 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.94
Solubility :	0.00000454 mg/ml ; 0.0000000115 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.05

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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