2,3-Dihydro-1H-inden-4-ol

Introduction

CAS No. :	1641-41-4	MDL No. :	MFCD00053431
Formula :	C9H10O	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	134.18	Pubchem ID :	-
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
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 :	41.09
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) :	-5.41 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.81
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	1.88
Log Po/w (MLOGP) :	2.06
Log Po/w (SILICOS-IT) :	2.65
Consensus Log Po/w :	2.16

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.63
Solubility :	0.312 mg/ml ; 0.00232 mol/l
Class :	Soluble
Log S (Ali) :	-2.48
Solubility :	0.447 mg/ml ; 0.00334 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.62
Solubility :	0.323 mg/ml ; 0.0024 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319	Packing Group:	N/A
GHS Pictogram:

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