2-(5-Bromo-7-fluoro-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid

Introduction

CAS No. :	393509-23-4	MDL No. :	MFCD16250085
Formula :	C13H11BrFNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	UFDLKQSJWWUVOQ-UHFFFAOYSA-N
M.W :	312.13	Pubchem ID :	16109371
Synonyms :

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.31
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	69.97
TPSA :	53.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.1
Log Po/w (XLOGP3) :	2.82
Log Po/w (WLOGP) :	3.99
Log Po/w (MLOGP) :	3.01
Log Po/w (SILICOS-IT) :	4.04
Consensus Log Po/w :	3.19

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.79
Solubility :	0.0506 mg/ml ; 0.000162 mol/l
Class :	Soluble
Log S (Ali) :	-3.59
Solubility :	0.0798 mg/ml ; 0.000256 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.78
Solubility :	0.00523 mg/ml ; 0.0000167 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.77

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

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