4-Chloro-2-methyl-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine

Introduction

CAS No. :	744209-64-1	MDL No. :	MFCD15529557
Formula :	C14H11ClN2O2S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UJAMAALRPFEDPW-UHFFFAOYSA-N
M.W :	306.77	Pubchem ID :	11738338
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	78.78
TPSA :	60.34 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.52
Log Po/w (XLOGP3) :	3.52
Log Po/w (WLOGP) :	4.32
Log Po/w (MLOGP) :	3.2
Log Po/w (SILICOS-IT) :	2.4
Consensus Log Po/w :	3.19

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.38
Solubility :	0.0127 mg/ml ; 0.0000414 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.47
Solubility :	0.0104 mg/ml ; 0.0000338 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.52
Solubility :	0.000933 mg/ml ; 0.00000304 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.65

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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