Methyl 4-cyano-2-methoxybenzoate

Introduction

CAS No. :	406719-76-4	MDL No. :	MFCD18399095
Formula :	C10H9NO3	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	JFCISGMVSHCQBL-UHFFFAOYSA-N
M.W :	191.18	Pubchem ID :	57426183
Synonyms :

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.2
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	0.0
Molar Refractivity :	48.93
TPSA :	59.32 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) :	-6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.12
Log Po/w (XLOGP3) :	1.76
Log Po/w (WLOGP) :	1.35
Log Po/w (MLOGP) :	1.0
Log Po/w (SILICOS-IT) :	1.72
Consensus Log Po/w :	1.59

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.25
Solubility :	1.07 mg/ml ; 0.00558 mol/l
Class :	Soluble
Log S (Ali) :	-2.62
Solubility :	0.455 mg/ml ; 0.00238 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.69
Solubility :	0.39 mg/ml ; 0.00204 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.78

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

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