3-Formyl-5-(trifluoromethyl)benzonitrile

Introduction

CAS No. :	569370-39-4	MDL No. :	MFCD22544347
Formula :	C9H4F3NO	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MSXKEYLXULZEBC-UHFFFAOYSA-N
M.W :	199.13	Pubchem ID :	11622516
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.11
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	41.55
TPSA :	40.86 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) :	-6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.42
Log Po/w (XLOGP3) :	1.99
Log Po/w (WLOGP) :	3.54
Log Po/w (MLOGP) :	1.8
Log Po/w (SILICOS-IT) :	3.0
Consensus Log Po/w :	2.35

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.51
Solubility :	0.611 mg/ml ; 0.00307 mol/l
Class :	Soluble
Log S (Ali) :	-2.47
Solubility :	0.668 mg/ml ; 0.00336 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.32
Solubility :	0.0947 mg/ml ; 0.000475 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.72

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

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