6-Chloro-1H-indole-3-carboxylic acid

Introduction

CAS No. :	766557-02-2	MDL No. :	MFCD07776607
Formula :	C9H6ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WHQHEMBHJZAHSB-UHFFFAOYSA-N
M.W :	195.60	Pubchem ID :	18453235
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.27
TPSA :	53.09 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.3
Log Po/w (XLOGP3) :	2.62
Log Po/w (WLOGP) :	2.52
Log Po/w (MLOGP) :	1.65
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.12

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-3.15
Solubility :	0.139 mg/ml ; 0.000709 mol/l
Class :	Soluble
Log S (Ali) :	-3.38
Solubility :	0.0806 mg/ml ; 0.000412 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.28
Solubility :	0.103 mg/ml ; 0.000528 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:	N/A
GHS Pictogram:

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