5H-Benzo[4,5]thieno[3,2-c]carbazole

Introduction

CAS No. :	1255308-97-4	MDL No. :	MFCD22571687
Formula :	C18H11NS	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	NPHLAWPEXYBGTP-UHFFFAOYSA-N
M.W :	273.35	Pubchem ID :	66585208
Synonyms :

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	20
Fraction Csp3 :	0.0
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	1.0
Molar Refractivity :	88.69
TPSA :	44.03 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-3.89 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.58
Log Po/w (XLOGP3) :	5.74
Log Po/w (WLOGP) :	5.69
Log Po/w (MLOGP) :	4.56
Log Po/w (SILICOS-IT) :	6.24
Consensus Log Po/w :	4.96

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.89
Solubility :	0.000351 mg/ml ; 0.00000129 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.43
Solubility :	0.000101 mg/ml ; 0.00000037 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-7.58
Solubility :	0.00000721 mg/ml ; 0.0000000264 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.24

Signal Word:	Warning	Class:
Precautionary Statements:	P280	UN#:
Hazard Statements:	H302-H317	Packing Group:
GHS Pictogram:

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