4-Fluoro-3-isopropoxybenzaldehyde

Introduction

CAS No. :	1236365-81-3	MDL No. :	MFCD18447608
Formula :	C10H11FO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	OYJUUYKZFWNVGB-UHFFFAOYSA-N
M.W :	182.19	Pubchem ID :	55296942
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	47.89
TPSA :	26.3 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) :	-5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	2.26
Log Po/w (WLOGP) :	2.85
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	2.92
Consensus Log Po/w :	2.47

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.54
Solubility :	0.529 mg/ml ; 0.0029 mol/l
Class :	Soluble
Log S (Ali) :	-2.45
Solubility :	0.648 mg/ml ; 0.00356 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.19
Solubility :	0.118 mg/ml ; 0.000649 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.45

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P261-P264-P270-P271-P280-P302+P352-P304+P340-P310-P330-P361-P403+P233-P405-P501	UN#:	2810
Hazard Statements:	H301-H311-H331	Packing Group:	Ⅲ
GHS Pictogram:

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