4,6-Dimethyldibenzothiophene

Introduction

CAS No. :	1207-12-1	MDL No. :	MFCD00216264
Formula :	C14H12S	Boiling Point :	-
Linear Structure Formula :	S(C6H3CH3)2	InChI Key :	MYAQZIAVOLKEGW-UHFFFAOYSA-N
M.W :	212.31	Pubchem ID :	1268103
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	13
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	69.26
TPSA :	28.24 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-4.04 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.86
Log Po/w (XLOGP3) :	5.01
Log Po/w (WLOGP) :	4.67
Log Po/w (MLOGP) :	4.44
Log Po/w (SILICOS-IT) :	5.66
Consensus Log Po/w :	4.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.95
Solubility :	0.00236 mg/ml ; 0.0000111 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.34
Solubility :	0.000964 mg/ml ; 0.00000454 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.8
Solubility :	0.000337 mg/ml ; 0.00000159 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	1.93

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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