N,N'-(1,3-Phenylenebis(methylene))bis(thiophene-2-carboxamide)

Introduction

CAS No. :	331987-72-5	MDL No. :	MFCD00977956
Formula :	C18H16N2O2S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	YMAREVCXPBGMTM-UHFFFAOYSA-N
M.W :	356.46	Pubchem ID :	1104886
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.11
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	97.16
TPSA :	114.68 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) :	-6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.55
Log Po/w (XLOGP3) :	3.49
Log Po/w (WLOGP) :	3.37
Log Po/w (MLOGP) :	2.32
Log Po/w (SILICOS-IT) :	5.34
Consensus Log Po/w :	3.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.21
Solubility :	0.0218 mg/ml ; 0.0000611 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.58
Solubility :	0.000935 mg/ml ; 0.00000262 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.74
Solubility :	0.0000655 mg/ml ; 0.000000184 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.36

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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