4-(4-Methoxy-2,3,6-trimethylphenyl)but-3-en-2-one

Introduction

CAS No. :	54757-47-0	MDL No. :	MFCD00449197
Formula :	C14H18O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NMRRLIHKRCVLLQ-VOTSOKGWSA-N
M.W :	218.29	Pubchem ID :	762510
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	0.0
Molar Refractivity :	67.74
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) :	-5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.88
Log Po/w (XLOGP3) :	3.38
Log Po/w (WLOGP) :	3.11
Log Po/w (MLOGP) :	2.76
Log Po/w (SILICOS-IT) :	4.25
Consensus Log Po/w :	3.28

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.0864 mg/ml ; 0.000396 mol/l
Class :	Soluble
Log S (Ali) :	-3.61
Solubility :	0.0535 mg/ml ; 0.000245 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.0166 mg/ml ; 0.0000759 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.43

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

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