7-Chloro-1H-indene

Introduction

CAS No. :	52085-99-1	MDL No. :	MFCD08544524
Formula :	C9H7Cl	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JELMOBXAHCEEQB-UHFFFAOYSA-N
M.W :	150.61	Pubchem ID :	16244663
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	0
Num. H-bond acceptors :	0.0
Num. H-bond donors :	0.0
Molar Refractivity :	44.4
TPSA :	0.0 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-4.85 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.28
Log Po/w (XLOGP3) :	3.34
Log Po/w (WLOGP) :	2.8
Log Po/w (MLOGP) :	3.35
Log Po/w (SILICOS-IT) :	3.37
Consensus Log Po/w :	3.03

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-3.32
Solubility :	0.0718 mg/ml ; 0.000476 mol/l
Class :	Soluble
Log S (Ali) :	-3.02
Solubility :	0.145 mg/ml ; 0.000961 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.36
Solubility :	0.0663 mg/ml ; 0.000441 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.5

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H227-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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