6,11-Dihydrodibenzo[b,e]thiepin-11-one

Introduction

CAS No. :	1531-77-7	MDL No. :	MFCD02093738
Formula :	C14H10OS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JGJDEWXZEIHBNW-UHFFFAOYSA-N
M.W :	226.29	Pubchem ID :	73741
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	0.0
Molar Refractivity :	66.08
TPSA :	42.37 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.19 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.36
Log Po/w (XLOGP3) :	3.51
Log Po/w (WLOGP) :	3.37
Log Po/w (MLOGP) :	3.14
Log Po/w (SILICOS-IT) :	4.07
Consensus Log Po/w :	3.29

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0221 mg/ml ; 0.0000979 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.08
Solubility :	0.0187 mg/ml ; 0.0000825 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.47
Solubility :	0.000763 mg/ml ; 0.00000337 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.13

Signal Word:	Warning	Class:
Precautionary Statements:	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313	UN#:
Hazard Statements:	H315-H319	Packing Group:
GHS Pictogram:

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