Canonical Smiles : CC=C(C)C(=O)OC1CC2C(C=C(C(C(CC1C)OC(=O)C)O)C)OC(=O)C2=C
Inchi Key : HYXWBDOQECVHRI-VZULUQHISA-N
IUPAC : [(3aS,5S,6S,8R,9R,10E,11aR)-8-acetyloxy-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate
Pubchem ID : 23583517
Smiles : C=C1C(=O)OC2C=C(C)C(O)C(OC(C)=O)CC(C)C(OC(=O)C(C)=CC)CC12
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 406.2
Volume : 417.668
Density : 0.973
nHA : 7
nHD : 1
nRot : 5
nRing : 2
Max Ring : 13
nHet: 7
fChar : 0
nRig : 19
Flexibility : 0.263
Stereo Centers : 6
TPSA : 99.13
logS : -2.605
logP: 1.639
logD7.4 : 2.089
ABSORPTION
Caco-2 Permeability : -4.865
MDCK Permeability : 0.0000290616
Pgp-inhibitor : 0.628
Pgp-substrate : 0.001
HIA : 0.937
F20% : 0.016
F30% : 0.986
DISTRIBUTION
PPB : 0.74561
VD : 1.209
BBB Penetration : 0.465
Fu : 0.145826
METABOLISM
CYP 1A2 inhibitor : 0.03
CYP 1A2 substrate : 0.075
CYP 2C19 inhibitor : 0.072
CYP 2C19 substrate : 0.483
CYP 2C9 inhibitor : 0.399
CYP 2C9 substrate : 0.365
CYP 2D6 inhibitor : 0.02
CYP 2D6 substrate : 0.141
CYP 3A4 inhibitor : 0.781
CYP 3A4 substrate : 0.403
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MEDICINAL CHEMISTRY
QED : 0.333
SAscore : 5.149
Fsp : 0.591
MCE-18 : 44.229
NPscore : 2.947
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 2
BMS Rule : 2
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.007
H-HT : 0.67
DILI : 0.898
AMES Toxicity : 0.034
Rat Oral Acute Toxicity : 0.384
FDAMDD : 0.133
Skin Sensitization : 0.135
Carcinogencity : 0.06
Eye Corrosion : 0.003
Eye Irritation : 0.016
Respiratory Toxicity : 0.397
Bioconcentration Factor : 0.874
IGC50 : 4.325
LC50FM : 6.291
LC50DM : 6.49
NR-AR : 0.494
NR-AR-LBD: 0.632
NR-AhR : 0.005
NR-Aromatase : 0.042
NR-ER : 0.083
NR-ER-LBD : 0.702
NR-PPAR-gamma : 0.917
SR-ARE : 0.883
SR-ATAD5 : 0.02
SR-HSE : 0.916
SR-MMP : 0.737
SR-p53 : 0.922
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 7.769
t1/2 : 0.522
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