3-(2,4-Dimethoxyphenyl)-4-(thiophen-3-yl)-1H-pyrrolo[2,3-b]pyridine

Introduction

CAS No. :	1613710-01-2	MDL No. :	MFCD31813721
Formula :	C19H16N2O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WEHOIIGXTMKVRG-UHFFFAOYSA-N
M.W :	336.41	Pubchem ID :	74766530
Synonyms :		Chemical Name :	3-(2,4-Dimethoxyphenyl)-4-(thiophen-3-yl)-1H-pyrrolo[2,3-b]pyridine

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.11
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	97.83
TPSA :	75.38 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.95
Log Po/w (XLOGP3) :	4.19
Log Po/w (WLOGP) :	4.98
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	5.76
Consensus Log Po/w :	4.1

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.92
Solubility :	0.00406 mg/ml ; 0.0000121 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.48
Solubility :	0.00111 mg/ml ; 0.0000033 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.44
Solubility :	0.0000122 mg/ml ; 0.0000000364 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.8

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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