4-(Methylamino)-2-(trifluoromethyl)benzaldehyde

Introduction

CAS No. :	1288998-91-3	MDL No. :	MFCD29119974
Formula :	C9H8F3NO	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	RHZUMLDYTMZRFN-UHFFFAOYSA-N
M.W :	203.16	Pubchem ID :	133062327
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	46.14
TPSA :	29.1 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) :	-5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.67
Log Po/w (XLOGP3) :	2.25
Log Po/w (WLOGP) :	3.52
Log Po/w (MLOGP) :	2.16
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.46

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 :	0.469 mg/ml ; 0.00231 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.647 mg/ml ; 0.00318 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.68
Solubility :	0.0427 mg/ml ; 0.00021 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.46

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H335	Packing Group:
GHS Pictogram:

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