4-Fluoro-3-hydroxybenzyl alcohol

Introduction

CAS No. :	934241-78-8	MDL No. :	MFCD12031832
Formula :	C7H7FO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	QRWJQHWUNWDKIJ-UHFFFAOYSA-N
M.W :	142.13	Pubchem ID :	67224479
Synonyms :

Physicochemical Properties

Num. heavy atoms :	10
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	34.55
TPSA :	40.46 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 :	Yes
Log Kp (skin permeation) :	-6.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.49
Log Po/w (XLOGP3) :	0.78
Log Po/w (WLOGP) :	1.29
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	1.62
Consensus Log Po/w :	1.3

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.59
Solubility :	3.65 mg/ml ; 0.0257 mol/l
Class :	Very soluble
Log S (Ali) :	-1.21
Solubility :	8.76 mg/ml ; 0.0616 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.91
Solubility :	1.76 mg/ml ; 0.0124 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.11

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

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