3-Fluoro-5-methylphenol

Introduction

CAS No. :	216976-31-7	MDL No. :	MFCD04115885
Formula :	C7H7FO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	AYMBVFCWNCCREA-UHFFFAOYSA-N
M.W :	126.13	Pubchem ID :	3549669
Synonyms :

Physicochemical Properties

Num. heavy atoms :	9
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.14
Num. rotatable bonds :	0
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	33.39
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) :	-5.63 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.61
Log Po/w (XLOGP3) :	2.03
Log Po/w (WLOGP) :	2.26
Log Po/w (MLOGP) :	2.24
Log Po/w (SILICOS-IT) :	2.25
Consensus Log Po/w :	2.08

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.39
Solubility :	0.509 mg/ml ; 0.00403 mol/l
Class :	Soluble
Log S (Ali) :	-2.08
Solubility :	1.04 mg/ml ; 0.00827 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.45
Solubility :	0.451 mg/ml ; 0.00357 mol/l
Class :	Soluble

Medicinal Chemistry

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

Signal Word:	Danger	Class:	8
Precautionary Statements:	P280-P301+P312-P303+P361+P353-P304+P340-P305+P351+P338-P310	UN#:	3265
Hazard Statements:	H302-H314	Packing Group:	Ⅲ
GHS Pictogram:

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