(2,6-Difluoro-3,5-dimethoxyphenyl)methanol

Introduction

CAS No. :	1208434-90-5	MDL No. :	MFCD22683867
Formula :	C9H10F2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KKWMGIQEJSZJLI-UHFFFAOYSA-N
M.W :	204.17	Pubchem ID :	18444706
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.33
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	45.47
TPSA :	38.69 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) :	-6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.19
Log Po/w (XLOGP3) :	1.18
Log Po/w (WLOGP) :	2.16
Log Po/w (MLOGP) :	1.76
Log Po/w (SILICOS-IT) :	2.55
Consensus Log Po/w :	1.97

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.97
Solubility :	2.2 mg/ml ; 0.0108 mol/l
Class :	Very soluble
Log S (Ali) :	-1.59
Solubility :	5.27 mg/ml ; 0.0258 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-3.05
Solubility :	0.183 mg/ml ; 0.000897 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.77

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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