(S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one

Introduction

CAS No. :	23513-08-8	MDL No. :	MFCD00877794
Formula :	C19H30O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	BCIWKKMTBRYQJU-INIZCTEOSA-N
M.W :	322.44	Pubchem ID :	168114
Synonyms :		Chemical Name :	(S)-5-Hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.63
Num. rotatable bonds :	12
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	94.16
TPSA :	66.76 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.29 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.69
Log Po/w (XLOGP3) :	4.19
Log Po/w (WLOGP) :	4.01
Log Po/w (MLOGP) :	2.61
Log Po/w (SILICOS-IT) :	4.87
Consensus Log Po/w :	3.87

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.88
Solubility :	0.0425 mg/ml ; 0.000132 mol/l
Class :	Soluble
Log S (Ali) :	-5.3
Solubility :	0.00161 mg/ml ; 0.000005 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-5.38
Solubility :	0.00134 mg/ml ; 0.00000417 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.03

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P272-P273-P280-P302+P352-P321-P333+P313-P363-P501	UN#:	N/A
Hazard Statements:	H317-H413	Packing Group:	N/A
GHS Pictogram:

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