21172-41-8|3-(3-(Trifluoromethyl)phenyl)propanal

Introduction

CAS No. :	21172-41-8	MDL No. :	MFCD07772918
Formula :	C10H9F3O	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	APCCHYPQHODSBD-UHFFFAOYSA-N
M.W :	202.17	Pubchem ID :	11298612
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.3
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	46.22
TPSA :	17.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.97
Log Po/w (XLOGP3) :	2.5
Log Po/w (WLOGP) :	3.99
Log Po/w (MLOGP) :	3.1
Log Po/w (SILICOS-IT) :	3.69
Consensus Log Po/w :	3.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.72
Solubility :	0.384 mg/ml ; 0.0019 mol/l
Class :	Soluble
Log S (Ali) :	-2.5
Solubility :	0.634 mg/ml ; 0.00313 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.0181 mg/ml ; 0.0000897 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.37

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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