Canonical Smiles : CC1(CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)C2C1)C)C)C
Inchi Key : JYNBNJRQZZSLPN-NYVWVNPOSA-N
IUPAC : (3S,4aR,5R,6aR,6bS,8aR,12aR,14aR,14bR)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,5-diol
Pubchem ID : 3084830
Smiles : CC1(CCC2(CCC3(C(=CCC4C3(CC(C5C4(CCC(C5(C)C)O)C)O)C)C2C1)C)C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 442.38
Volume : 499.598
Density : 0.885
nHA : 2
nHD : 2
nRot : 0
nRing : 5
Max Ring : 22
nHet: 2
fChar : 0
nRig : 26
Flexibility : 0
Stereo Centers : 9
TPSA : 40.46
logS : -4.753
logP: 6.944
logD7.4 : 5.445
ABSORPTION
Caco-2 Permeability : -4.966
MDCK Permeability : 0.00000899273
Pgp-inhibitor : 0.409
Pgp-substrate : 0
HIA : 0.026
F20% : 0.162
F30% : 0.771
DISTRIBUTION
PPB : 0.977453
VD : 1.162
BBB Penetration : 0.858
Fu : 0.033596
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.327
CYP 2C19 inhibitor : 0.045
CYP 2C19 substrate : 0.96
CYP 2C9 inhibitor : 0.105
CYP 2C9 substrate : 0.537
CYP 2D6 inhibitor : 0.066
CYP 2D6 substrate : 0.605
CYP 3A4 inhibitor : 0.238
CYP 3A4 substrate : 0.481
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MEDICINAL CHEMISTRY
QED : 0.391
SAscore : 4.809
Fsp : 0.933
MCE-18 : 104.897
NPscore : 3.451
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 : 0.003
H-HT : 0.176
DILI : 0.01
AMES Toxicity : 0.033
Rat Oral Acute Toxicity : 0.172
FDAMDD : 0.666
Skin Sensitization : 0.026
Carcinogencity : 0.016
Eye Corrosion : 0.003
Eye Irritation : 0.041
Respiratory Toxicity : 0.965
Bioconcentration Factor : 2.877
IGC50 : 5.253
LC50FM : 6.634
LC50DM : 6.686
NR-AR : 0.003
NR-AR-LBD: 0.007
NR-AhR : 0
NR-Aromatase : 0.816
NR-ER : 0.295
NR-ER-LBD : 0.705
NR-PPAR-gamma : 0.033
SR-ARE : 0.18
SR-ATAD5 : 0.003
SR-HSE : 0.043
SR-MMP : 0.925
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 16.525
t1/2 : 0.011
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