2-((2,4-Dimethylphenyl)thio)aniline

Introduction

CAS No. :	1019453-85-0	MDL No. :	MFCD11132336
Formula :	C14H15NS	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BJHMYQKFVFJZDC-UHFFFAOYSA-N
M.W :	229.34	Pubchem ID :	28401573
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.14
Num. rotatable bonds :	2
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.34
TPSA :	51.32 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.83 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.72
Log Po/w (XLOGP3) :	4.04
Log Po/w (WLOGP) :	4.04
Log Po/w (MLOGP) :	4.14
Log Po/w (SILICOS-IT) :	3.85
Consensus Log Po/w :	3.76

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.23
Solubility :	0.0135 mg/ml ; 0.0000589 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.82
Solubility :	0.00346 mg/ml ; 0.0000151 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.45
Solubility :	0.000817 mg/ml ; 0.00000356 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.86

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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