9-Isopropyl-N-(3-(trifluoromethyl)benzyl)-9H-purin-6-amine

Introduction

CAS No. :	1353867-91-0	MDL No. :	MFCD20527323
Formula :	C16H16F3N5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	REKSFCCYDQMSIN-UHFFFAOYSA-N
M.W :	335.33	Pubchem ID :	49830252
Synonyms :		Chemical Name :	9-Isopropyl-N-(3-(trifluoromethyl)benzyl)-9H-purin-6-amine

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.31
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	84.99
TPSA :	55.63 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) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.07
Log Po/w (XLOGP3) :	3.45
Log Po/w (WLOGP) :	4.85
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	3.04
Consensus Log Po/w :	3.38

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.02 mg/ml ; 0.0000596 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.3
Solubility :	0.0168 mg/ml ; 0.0000502 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.99
Solubility :	0.00034 mg/ml ; 0.00000101 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.56

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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