2-Phenyl-1,3-dithiane

Introduction

CAS No. :	5425-44-5	MDL No. :	MFCD00006656
Formula :	C10H12S2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GXKPARDRBFURON-UHFFFAOYSA-N
M.W :	196.33	Pubchem ID :	21547
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.4
Num. rotatable bonds :	1
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	58.9
TPSA :	50.6 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.17 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.29
Log Po/w (XLOGP3) :	3.28
Log Po/w (WLOGP) :	3.23
Log Po/w (MLOGP) :	3.44
Log Po/w (SILICOS-IT) :	3.62
Consensus Log Po/w :	3.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.43
Solubility :	0.0733 mg/ml ; 0.000374 mol/l
Class :	Soluble
Log S (Ali) :	-4.02
Solubility :	0.0189 mg/ml ; 0.0000961 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.5
Solubility :	0.0619 mg/ml ; 0.000316 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

Signal Word:	Danger	Class:	9
Precautionary Statements:	P280-P301+P312+P330-P305+P351+P338+P310	UN#:	3335
Hazard Statements:	H302-H318	Packing Group:	Ⅲ
GHS Pictogram:

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