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Details of : 19 –hydroxy-labda 8(17),13-diene-15,16-olide
Canonical Smiles : CC1(CCCC2(C1CCC(=C)C2CCC3=CC(=O)OC3)C)C
Inchi Key : RUXYUBRFOACSMM-ABSDTBQOSA-N
IUPAC : 3-[2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-2H-furan-5-one
Pubchem ID : 24741370
Smiles : C=C1CCC2C(C)(C)CCCC2(C)C1CCc1coc(O)c1
Click here to download sdf file
PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 302.22
Volume : 338.478
Density : 0.893
nHA : 2
nHD : 1
nRot : 3
nRing : 3
Max Ring : 10
nHet: 2
fChar : 0
nRig : 17
Flexibility : 0.176
Stereo Centers : 3
TPSA : 33.37
logS : -5.582
logP: 5.659
logD7.4 : 5.112
ABSORPTION
Caco-2 Permeability : -4.815
MDCK Permeability : 0.0000151009
Pgp-inhibitor : 0.096
Pgp-substrate : 0
HIA : 0.004
F20% : 0.855
F30% : 0.066
DISTRIBUTION
PPB : 0.975421
VD : 1.946
BBB Penetration : 0.286
Fu : 0.0161524
METABOLISM
CYP 1A2 inhibitor : 0.164
CYP 1A2 substrate : 0.52
CYP 2C19 inhibitor : 0.337
CYP 2C19 substrate : 0.555
CYP 2C9 inhibitor : 0.346
CYP 2C9 substrate : 0.899
CYP 2D6 inhibitor : 0.144
CYP 2D6 substrate : 0.894
CYP 3A4 inhibitor : 0.176
CYP 3A4 substrate : 0.203
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MEDICINAL CHEMISTRY
QED : 0.725
SAscore : 4.193
Fsp : 0.7
MCE-18 : 70.588
NPscore : 2.588
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.012
H-HT : 0.168
DILI : 0.023
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.538
FDAMDD : 0.882
Skin Sensitization : 0.061
Carcinogencity : 0.05
Eye Corrosion : 0.01
Eye Irritation : 0.612
Respiratory Toxicity : 0.943
Bioconcentration Factor : 3.059
IGC50 : 5.104
LC50FM : 6.647
LC50DM : 6.574
NR-AR : 0.023
NR-AR-LBD: 0.007
NR-AhR : 0.001
NR-Aromatase : 0.026
NR-ER : 0.469
NR-ER-LBD : 0.17
NR-PPAR-gamma : 0.009
SR-ARE : 0.345
SR-ATAD5 : 0.005
SR-HSE : 0.234
SR-MMP : 0.755
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 10.276
t1/2 : 0.121
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