(3-(4-Fluorophenyl)-5-methylisoxazol-4-yl)methanol

Introduction

CAS No. :	1018297-63-6	MDL No. :	MFCD10008830
Formula :	C11H10FNO2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	YTPVTPNVCHCMAT-UHFFFAOYSA-N
M.W :	207.20	Pubchem ID :	28473136
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	11
Fraction Csp3 :	0.18
Num. rotatable bonds :	2
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	52.99
TPSA :	46.26 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	1.65
Log Po/w (WLOGP) :	2.55
Log Po/w (MLOGP) :	1.59
Log Po/w (SILICOS-IT) :	3.13
Consensus Log Po/w :	2.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.57
Solubility :	0.552 mg/ml ; 0.00266 mol/l
Class :	Soluble
Log S (Ali) :	-2.23
Solubility :	1.21 mg/ml ; 0.00582 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.26
Solubility :	0.0114 mg/ml ; 0.0000552 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.81

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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