6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid

Introduction

CAS No. :	1467057-23-3	MDL No. :	MFCD29917835
Formula :	C19H16ClNO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	FHQXLWCFSUSXBF-UHFFFAOYSA-N
M.W :	341.79	Pubchem ID :	71748255
Synonyms :		Chemical Name :	6-Chloro-5-(4-(1-hydroxycyclobutyl)phenyl)-1H-indole-3-carboxylic acid

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.21
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	3.0
Molar Refractivity :	94.02
TPSA :	73.32 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) :	-5.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.43
Log Po/w (XLOGP3) :	3.65
Log Po/w (WLOGP) :	4.45
Log Po/w (MLOGP) :	3.12
Log Po/w (SILICOS-IT) :	4.79
Consensus Log Po/w :	3.69

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.52
Solubility :	0.0102 mg/ml ; 0.00003 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.88
Solubility :	0.00452 mg/ml ; 0.0000132 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.28
Solubility :	0.00018 mg/ml ; 0.000000526 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

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

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