3-Chloro-6,11-dihydro-6-methyl-5,5,11-trioxodibenzo[c,f][1,2]thiazepine

Introduction

CAS No. :	26638-53-9	MDL No. :	MFCD07368146
Formula :	C14H10ClNO3S	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RGOFXWXKWORKIP-UHFFFAOYSA-N
M.W :	307.75	Pubchem ID :	14950938
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.07
Num. rotatable bonds :	0
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	79.83
TPSA :	62.83 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 :	Yes
Log Kp (skin permeation) :	-6.21 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	2.77
Log Po/w (WLOGP) :	3.41
Log Po/w (MLOGP) :	1.93
Log Po/w (SILICOS-IT) :	2.34
Consensus Log Po/w :	2.5

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.94
Solubility :	0.0356 mg/ml ; 0.000116 mol/l
Class :	Soluble
Log S (Ali) :	-3.75
Solubility :	0.0554 mg/ml ; 0.00018 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.33
Solubility :	0.00146 mg/ml ; 0.00000473 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.91

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H317-H319-H335	Packing Group:
GHS Pictogram:

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