2-(4-Methylphenyl)benzothiazole

Introduction

CAS No. :	16112-21-3	MDL No. :	MFCD00030228
Formula :	C14H11NS	Boiling Point :	-
Linear Structure Formula :	C7H4NSC6H4CH3	InChI Key :	JVPGYYNQTPWXGE-UHFFFAOYSA-N
M.W :	225.31	Pubchem ID :	919385
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.07
Num. rotatable bonds :	1
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	70.02
TPSA :	41.13 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) :	-4.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.94
Log Po/w (XLOGP3) :	4.62
Log Po/w (WLOGP) :	4.27
Log Po/w (MLOGP) :	3.6
Log Po/w (SILICOS-IT) :	5.18
Consensus Log Po/w :	4.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.78
Solubility :	0.00378 mg/ml ; 0.0000168 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.21
Solubility :	0.00139 mg/ml ; 0.00000618 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.88
Solubility :	0.000296 mg/ml ; 0.00000132 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	2.31

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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