4-Methoxy-2-(trifluoromethoxy)benzaldehyde

Introduction

CAS No. :	886503-52-2	MDL No. :	MFCD06660317
Formula :	C9H7F3O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NPUIWDQXZDLZIM-UHFFFAOYSA-N
M.W :	220.15	Pubchem ID :	17750806
Synonyms :

Physicochemical Properties

Num. heavy atoms :	15
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	4
Num. H-bond acceptors :	6.0
Num. H-bond donors :	0.0
Molar Refractivity :	45.0
TPSA :	35.53 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.07
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	1.28
Log Po/w (SILICOS-IT) :	2.59
Consensus Log Po/w :	2.54

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.138 mg/ml ; 0.000627 mol/l
Class :	Soluble
Log S (Ali) :	-3.53
Solubility :	0.0642 mg/ml ; 0.000292 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.11
Solubility :	0.172 mg/ml ; 0.00078 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.73

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

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