6-Bromo-2,3,4,9-tetrahydro-1H-carbazol-1-one

Introduction

CAS No. :	59514-18-0	MDL No. :	MFCD00459403
Formula :	C12H10BrNO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UZMYPCOHBHVFJE-UHFFFAOYSA-N
M.W :	264.12	Pubchem ID :	708529
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.25
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	63.85
TPSA :	32.86 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.24
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	3.45
Log Po/w (MLOGP) :	2.43
Log Po/w (SILICOS-IT) :	4.25
Consensus Log Po/w :	3.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.92
Solubility :	0.0319 mg/ml ; 0.000121 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.0778 mg/ml ; 0.000295 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.13
Solubility :	0.00194 mg/ml ; 0.00000733 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.02

Signal Word:	Warning	Class:
Precautionary Statements:	P301+P312+P330-P270-P264-P501	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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