trans-4-((9-((S)-tetrahydrofuran-3-yl)-8-((2,4,6-trifluorophenyl)amino)-9H-purin-2-yl)amino)cyclohex

Introduction

CAS No. :	899805-25-5	MDL No. :	MFCD23160040
Formula :	C21H23F3N6O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IBGLGMOPHJQDJB-MOKVOYLWSA-N
M.W :	448.44	Pubchem ID :	11597537
Synonyms :	CC-930	Chemical Name :	trans-4-((9-((S)-tetrahydrofuran-3-yl)-8-((2,4,6-trifluorophenyl)amino)-9H-purin-2-yl)amino)cyclohexanol

Physicochemical Properties

Num. heavy atoms :	32
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.48
Num. rotatable bonds :	5
Num. H-bond acceptors :	8.0
Num. H-bond donors :	3.0
Molar Refractivity :	111.78
TPSA :	97.12 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.49
Log Po/w (XLOGP3) :	3.15
Log Po/w (WLOGP) :	4.73
Log Po/w (MLOGP) :	3.07
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	3.39

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.62
Solubility :	0.0107 mg/ml ; 0.0000239 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.86
Solubility :	0.0062 mg/ml ; 0.0000138 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.93
Solubility :	0.000532 mg/ml ; 0.00000119 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.31

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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