(2,3-Dihydrobenzofuran-2-yl)methanol

Introduction

CAS No. :	66158-96-1	MDL No. :	MFCD03086171
Formula :	C9H10O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	ITMGMSZDAOAVNO-UHFFFAOYSA-N
M.W :	150.17	Pubchem ID :	2795428
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	41.75
TPSA :	29.46 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) :	-6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.71
Log Po/w (XLOGP3) :	1.31
Log Po/w (WLOGP) :	0.98
Log Po/w (MLOGP) :	1.14
Log Po/w (SILICOS-IT) :	1.93
Consensus Log Po/w :	1.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.93
Solubility :	1.75 mg/ml ; 0.0116 mol/l
Class :	Very soluble
Log S (Ali) :	-1.53
Solubility :	4.44 mg/ml ; 0.0296 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.27
Solubility :	0.808 mg/ml ; 0.00538 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:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

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