5-(3-Methoxypropyl)-2-phenyl-N-(2-(6-(pyrrolidin-1-ylmethyl)thiazolo[5,4-b]pyridin-2-yl)phenyl)thiaz

Introduction

CAS No. :	2070015-26-6	MDL No. :	MFCD29924722
Formula :	C31H32ClN5O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LGRBDTOIPNDWMN-UHFFFAOYSA-N
M.W :	606.20	Pubchem ID :	118986647
Synonyms :	SRT 3025 (hydrochloride);SRT3025 HCl	Chemical Name :	5-(3-Methoxypropyl)-2-phenyl-N-(2-(6-(pyrrolidin-1-ylmethyl)thiazolo[5,4-b]pyridin-2-yl)phenyl)thiazole-4-carboxamide hydrochloride

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	26
Fraction Csp3 :	0.29
Num. rotatable bonds :	11
Num. H-bond acceptors :	6.0
Num. H-bond donors :	1.0
Molar Refractivity :	174.5
TPSA :	136.72 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	6.8
Log Po/w (WLOGP) :	6.99
Log Po/w (MLOGP) :	3.13
Log Po/w (SILICOS-IT) :	8.25
Consensus Log Po/w :	5.03

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	2.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-7.63
Solubility :	0.0000144 mg/ml ; 0.0000000237 mol/l
Class :	Poorly soluble
Log S (Ali) :	-9.48
Solubility :	0.000000201 mg/ml ; 0.0000000003 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-10.97
Solubility :	0.0000000064 mg/ml ; 0.0 mol/l
Class :	Insoluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.61

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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