(1S,2R)-1-Amino-2,3-dihydro-1H-inden-2-ol

Introduction

CAS No. :	126456-43-7	MDL No. :	MFCD00216655
Formula :	C9H11NO	Boiling Point :	-
Linear Structure Formula :	C9H8(NH2)OH	InChI Key :	LOPKSXMQWBYUOI-BDAKNGLRSA-N
M.W :	149.19	Pubchem ID :	9866743
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	2.0
Molar Refractivity :	42.94
TPSA :	46.25 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.55
Log Po/w (XLOGP3) :	0.23
Log Po/w (WLOGP) :	0.28
Log Po/w (MLOGP) :	0.87
Log Po/w (SILICOS-IT) :	1.04
Consensus Log Po/w :	0.79

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.31
Solubility :	7.25 mg/ml ; 0.0486 mol/l
Class :	Very soluble
Log S (Ali) :	-0.76
Solubility :	25.9 mg/ml ; 0.173 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.81
Solubility :	2.29 mg/ml ; 0.0154 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.08

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P264-P271-P280-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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