N-((4-Acetamidophenyl)carbamothioyl)-4-(tert-butyl)benzamide

Introduction

CAS No. :	380315-80-0	MDL No. :	MFCD02914760
Formula :	C20H23N3O2S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WOWJIWFCOPZFGV-UHFFFAOYSA-N
M.W :	369.48	Pubchem ID :	1013376
Synonyms :		Chemical Name :	N-((4-Acetamidophenyl)carbamothioyl)-4-(tert-butyl)benzamide

Physicochemical Properties

Num. heavy atoms :	26
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.25
Num. rotatable bonds :	8
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	109.64
TPSA :	102.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.45 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.29
Log Po/w (XLOGP3) :	4.37
Log Po/w (WLOGP) :	3.69
Log Po/w (MLOGP) :	3.09
Log Po/w (SILICOS-IT) :	4.2
Consensus Log Po/w :	3.73

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.7
Solubility :	0.00742 mg/ml ; 0.0000201 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.23
Solubility :	0.000215 mg/ml ; 0.000000583 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.66
Solubility :	0.0000803 mg/ml ; 0.000000217 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	2.53

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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