4-Methoxy-2-(trifluoromethyl)benzaldehyde

Introduction

CAS No. :	106312-36-1	MDL No. :	MFCD01091011
Formula :	C9H7F3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	BVPVUMRIGHMFNV-UHFFFAOYSA-N
M.W :	204.15	Pubchem ID :	2778286
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	43.32
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) :	-5.95 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.91
Log Po/w (XLOGP3) :	2.24
Log Po/w (WLOGP) :	3.68
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	3.02
Consensus Log Po/w :	2.6

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.64
Solubility :	0.472 mg/ml ; 0.00231 mol/l
Class :	Soluble
Log S (Ali) :	-2.43
Solubility :	0.762 mg/ml ; 0.00373 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.37
Solubility :	0.0879 mg/ml ; 0.000431 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.5

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

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