159873-64-0 1-(6-Nitrobenzo[d][1,3]dioxol-5-yl)ethanol

Introduction

CAS No. :	159873-64-0	MDL No. :	MFCD08274663
Formula :	C9H9NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	UHJMDARCOIYCHL-UHFFFAOYSA-N
M.W :	211.17	Pubchem ID :	10932738
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.26
TPSA :	84.51 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) :	-6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.66
Log Po/w (XLOGP3) :	1.08
Log Po/w (WLOGP) :	1.05
Log Po/w (MLOGP) :	-0.1
Log Po/w (SILICOS-IT) :	-0.3
Consensus Log Po/w :	0.68

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.99
Solubility :	2.14 mg/ml ; 0.0101 mol/l
Class :	Very soluble
Log S (Ali) :	-2.45
Solubility :	0.755 mg/ml ; 0.00358 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.4
Solubility :	8.43 mg/ml ; 0.0399 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.99

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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