7-Chloro-4-Indanol

Introduction

CAS No. :	145-94-8	MDL No. :	MFCD00021243
Formula :	C9H9ClO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ATAJVFBUUIBIEO-UHFFFAOYSA-N
M.W :	168.62	Pubchem ID :	8961
Synonyms :	Clorindanol;7-Chloro-4-indanol;Lanesta	Chemical Name :	7-Chloro-4-Indanol

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	1.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.1
TPSA :	20.23 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.18 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.06
Log Po/w (XLOGP3) :	3.03
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	2.64
Log Po/w (SILICOS-IT) :	3.23
Consensus Log Po/w :	2.7

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.107 mg/ml ; 0.000634 mol/l
Class :	Soluble
Log S (Ali) :	-3.12
Solubility :	0.128 mg/ml ; 0.000758 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.26
Solubility :	0.0925 mg/ml ; 0.000548 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P273-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319-H412	Packing Group:	N/A
GHS Pictogram:

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