2-Chloro-7-cyclopentyl-N,N-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide

Introduction

CAS No. :	1211443-61-6	MDL No. :	MFCD20527881
Formula :	C14H17ClN4O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	PMDDQOHZLBZUSO-UHFFFAOYSA-N
M.W :	292.76	Pubchem ID :	58315432
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.5
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.81
TPSA :	51.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.28 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.98
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	2.9
Log Po/w (MLOGP) :	2.01
Log Po/w (SILICOS-IT) :	1.94
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.39
Solubility :	0.119 mg/ml ; 0.000407 mol/l
Class :	Soluble
Log S (Ali) :	-3.26
Solubility :	0.161 mg/ml ; 0.000552 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.54
Solubility :	0.0846 mg/ml ; 0.000289 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.26

Signal Word:	Warning	Class:
Precautionary Statements:	P273-P280	UN#:
Hazard Statements:	H317-H412	Packing Group:
GHS Pictogram:

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