N-(((2-(2-MEthoxyacetamido)-4-(phenylsulfanyl)phenyl)amino)((methoxycarbonyl)imino)methyl)carbamate

Introduction

CAS No. :	58306-30-2	MDL No. :	MFCD01738527
Formula :	C20H22N4O6S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HMCCXLBXIJMERM-UHFFFAOYSA-N
M.W :	446.48	Pubchem ID :	135449328
Synonyms :	Rintal;Combotel;Febantel (USAN/INN).;Rintal (TN);Paste;Febantelum;Febantelum [INN-Latin];Negabot Plus;Bay Vh 5757;Oratel	Chemical Name :	N-(((2-(2-MEthoxyacetamido)-4-(phenylsulfanyl)phenyl)amino)((methoxycarbonyl)imino)methyl)carbamate

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.2
Num. rotatable bonds :	13
Num. H-bond acceptors :	7.0
Num. H-bond donors :	3.0
Molar Refractivity :	114.6
TPSA :	152.65 Ų

Pharmacokinetics

GI absorption :	Low
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.13
Log Po/w (XLOGP3) :	3.81
Log Po/w (WLOGP) :	2.93
Log Po/w (MLOGP) :	1.77
Log Po/w (SILICOS-IT) :	1.74
Consensus Log Po/w :	2.68

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	2.0
Egan :	1.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.44
Solubility :	0.0163 mg/ml ; 0.0000366 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.71
Solubility :	0.000087 mg/ml ; 0.000000195 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.79
Solubility :	0.000729 mg/ml ; 0.00000163 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	3.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.75

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

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