2-(((3aR,4S,6R,6aS)-6-((5-Amino-6-chloro-2-(propylthio)pyrimidin-4-yl)amino)-2,2-dimethyltetrahydro-

Introduction

CAS No. :	376608-74-1	MDL No. :	MFCD21362979
Formula :	C17H27ClN4O4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LODREYVWDWCAOB-RSLMWUCJSA-N
M.W :	418.94	Pubchem ID :	10202186
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.76
Num. rotatable bonds :	8
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	105.58
TPSA :	137.05 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.75
Log Po/w (XLOGP3) :	2.3
Log Po/w (WLOGP) :	2.11
Log Po/w (MLOGP) :	0.6
Log Po/w (SILICOS-IT) :	1.79
Consensus Log Po/w :	2.11

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	1.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.52
Solubility :	0.126 mg/ml ; 0.0003 mol/l
Class :	Soluble
Log S (Ali) :	-4.82
Solubility :	0.0064 mg/ml ; 0.0000153 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.13
Solubility :	0.031 mg/ml ; 0.000074 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.91

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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