(2-Chloro-7-cyclopentyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanol

Introduction

CAS No. :	1374639-77-6	MDL No. :	MFCD29072793
Formula :	C12H14ClN3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ADHCEFBFOBDYEC-UHFFFAOYSA-N
M.W :	251.71	Pubchem ID :	86693573
Synonyms :

Physicochemical Properties

Num. heavy atoms :	17
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	67.04
TPSA :	50.94 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	1.9
Log Po/w (WLOGP) :	2.54
Log Po/w (MLOGP) :	1.72
Log Po/w (SILICOS-IT) :	2.31
Consensus Log Po/w :	2.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.86
Solubility :	0.35 mg/ml ; 0.00139 mol/l
Class :	Soluble
Log S (Ali) :	-2.59
Solubility :	0.643 mg/ml ; 0.00256 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.32
Solubility :	0.12 mg/ml ; 0.000476 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.03

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

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