Methyl 5-methoxy-2,3-dihydro-1H-indene-2-carboxylate

Introduction

CAS No. :	65844-46-4	MDL No. :	MFCD21363132
Formula :	C12H14O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CJKBZZXRBXKIOK-UHFFFAOYSA-N
M.W :	206.24	Pubchem ID :	53724337
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.42
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	56.46
TPSA :	35.53 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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	2.05
Log Po/w (WLOGP) :	1.58
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	2.52
Consensus Log Po/w :	2.12

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.64 mg/ml ; 0.0031 mol/l
Class :	Soluble
Log S (Ali) :	-2.42
Solubility :	0.776 mg/ml ; 0.00376 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.21
Solubility :	0.128 mg/ml ; 0.000621 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.28

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P330	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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