2-Methoxy-N-(5-(2-methoxyphenyl)-1,3,4-thiadiazol-2-yl)benzamide

Introduction

CAS No. :	701227-09-0	MDL No. :	MFCD04218477
Formula :	C17H15N3O3S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CWYZQTGNJUCWHZ-UHFFFAOYSA-N
M.W :	341.38	Pubchem ID :	1400323
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	17
Fraction Csp3 :	0.12
Num. rotatable bonds :	6
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	92.54
TPSA :	101.58 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.9 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	3.5
Log Po/w (WLOGP) :	3.28
Log Po/w (MLOGP) :	2.09
Log Po/w (SILICOS-IT) :	3.79
Consensus Log Po/w :	3.04

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.29
Solubility :	0.0175 mg/ml ; 0.0000513 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.32
Solubility :	0.00165 mg/ml ; 0.00000483 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.18
Solubility :	0.000227 mg/ml ; 0.000000664 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.16

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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