(S)-4-(6-(3,5-Dimethylisoxazol-4-yl)-1-(1-(pyridin-2-yl)ethyl)-1H-pyrrolo[3,2-b]pyridin-3-yl)benzoic

Introduction

CAS No. :	1627929-55-8	MDL No. :	MFCD31657388
Formula :	C26H22N4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AMSUHYUVOVCWTP-INIZCTEOSA-N
M.W :	438.48	Pubchem ID :	90448953
Synonyms :		Chemical Name :	(S)-4-(6-(3,5-Dimethylisoxazol-4-yl)-1-(1-(pyridin-2-yl)ethyl)-1H-pyrrolo[3,2-b]pyridin-3-yl)benzoic acid

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	26
Fraction Csp3 :	0.15
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	125.91
TPSA :	94.04 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.13 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.08
Log Po/w (XLOGP3) :	4.01
Log Po/w (WLOGP) :	5.68
Log Po/w (MLOGP) :	2.38
Log Po/w (SILICOS-IT) :	4.87
Consensus Log Po/w :	4.0

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.34
Solubility :	0.00201 mg/ml ; 0.00000459 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.69
Solubility :	0.000901 mg/ml ; 0.00000205 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-8.58
Solubility :	0.00000116 mg/ml ; 0.0000000026 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.02

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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