2-Phenylthiazolo[5,4-c]pyridine

Introduction

CAS No. :	52334-38-0	MDL No. :	MFCD11656423
Formula :	C12H14N2O3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ZSZZNJHWTPTBJG-UHFFFAOYSA-N
M.W :	212.27	Pubchem ID :	14003972
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	62.85
TPSA :	54.02 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.49 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	2.97
Log Po/w (WLOGP) :	3.36
Log Po/w (MLOGP) :	2.13
Log Po/w (SILICOS-IT) :	4.17
Consensus Log Po/w :	2.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.7
Solubility :	0.0422 mg/ml ; 0.000199 mol/l
Class :	Soluble
Log S (Ali) :	-3.77
Solubility :	0.0362 mg/ml ; 0.000171 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.12
Solubility :	0.00161 mg/ml ; 0.00000757 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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