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

Introduction

CAS No. :	1011301-27-1	MDL No. :	MFCD25976437
Formula :	C18H21N3OS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NLAXTZPUTNGRDU-UHFFFAOYSA-N
M.W :	327.44	Pubchem ID :	24772097
Synonyms :		Chemical Name :	N-((4-Aminophenyl)carbamothioyl)-4-(tert-butyl)benzamide

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.22
Num. rotatable bonds :	6
Num. H-bond acceptors :	1.0
Num. H-bond donors :	3.0
Molar Refractivity :	99.73
TPSA :	99.24 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) :	-5.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.96
Log Po/w (XLOGP3) :	4.51
Log Po/w (WLOGP) :	3.51
Log Po/w (MLOGP) :	3.13
Log Po/w (SILICOS-IT) :	3.78
Consensus Log Po/w :	3.58

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 :	0.00651 mg/ml ; 0.0000199 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.32
Solubility :	0.000158 mg/ml ; 0.000000484 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.95
Solubility :	0.000372 mg/ml ; 0.00000114 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

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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