(R)-Methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate hydrochloride

Introduction

CAS No. :	1246509-67-0	MDL No. :	MFCD22392685
Formula :	C36H18	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RSENWQHYPMZMBK-HNCPQSOCSA-N
M.W :	227.69	Pubchem ID :	66700566
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	2
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	60.02
TPSA :	52.32 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) :	-6.37 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.86
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	1.85
Log Po/w (SILICOS-IT) :	1.77
Consensus Log Po/w :	1.48

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.59
Solubility :	0.589 mg/ml ; 0.00259 mol/l
Class :	Soluble
Log S (Ali) :	-2.58
Solubility :	0.599 mg/ml ; 0.00263 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.72
Solubility :	0.437 mg/ml ; 0.00192 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.33

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

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