5-Fluoro-2,3-dimethylbenzaldehyde

Introduction

CAS No. :	1803816-98-9	MDL No. :	MFCD28404958
Formula :	C9H9FO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	JXNOKDMGEKYNJR-UHFFFAOYSA-N
M.W :	152.17	Pubchem ID :	118993030
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.72
TPSA :	17.07 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) :	-5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	2.68
Log Po/w (MLOGP) :	2.52
Log Po/w (SILICOS-IT) :	3.33
Consensus Log Po/w :	2.53

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.467 mg/ml ; 0.00307 mol/l
Class :	Soluble
Log S (Ali) :	-2.2
Solubility :	0.954 mg/ml ; 0.00627 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.38
Solubility :	0.0631 mg/ml ; 0.000415 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.21

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P210-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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