Canonical Smiles : Cc1(Ccc2(C(Cc3(C(=C2C1)C=Cc4C3(Ccc5C4(Ccc(C5(C)Co)O)C)C)C)O)Co)C
Inchi Key : Qgnvmexllpgqev-Hsfrrafjsa-N
IUPAC : (3S,4R,4Ar,6Ar,6Bs,8S,8As,14Ar,14Bs)-4,8A-Bis(Hydroxymethyl)-4,6A,6B,11,11,14B-Hexamethyl-1,2,3,4A,5,6,7,8,9,10,12,14A-Dodecahydropicene-3,8-Diol
Pubchem ID : 99651
Smiles : CC1(C)CCC2(CO)C(=C3C=CC4C5(C)CCC(O)C(C)(CO)C5CCC4(C)C3(C)CC2O)C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 472.36
Volume : 514.542
Density : 0.918
nHA : 4
nHD : 4
nRot : 2
nRing : 5
Max Ring : 22
nHet: 4
fChar : 0
nRig : 26
Flexibility : 0.077
Stereo Centers : 9
TPSA : 80.92
logS : -4.278
logP: 3.775
logD7.4 : 3.639
ABSORPTION
Caco-2 Permeability : -5.089
MDCK Permeability : 0.0000169303
Pgp-inhibitor : 0.903
Pgp-substrate : 0.003
HIA : 0.041
F20% : 0.002
F30% : 0.029
DISTRIBUTION
PPB : 0.952437
VD : 1.139
BBB Penetration : 0.67
Fu : 0.0374284
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.197
CYP 2C19 inhibitor : 0.016
CYP 2C19 substrate : 0.943
CYP 2C9 inhibitor : 0.071
CYP 2C9 substrate : 0.19
CYP 2D6 inhibitor : 0.007
CYP 2D6 substrate : 0.343
CYP 3A4 inhibitor : 0.651
CYP 3A4 substrate : 0.743
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MEDICINAL CHEMISTRY
QED : 0.456
SAscore : 5.144
Fsp : 0.867
MCE-18 : 103.071
NPscore : 3.247
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.083
H-HT : 0.433
DILI : 0.009
AMES Toxicity : 0.042
Rat Oral Acute Toxicity : 0.108
FDAMDD : 0.924
Skin Sensitization : 0.028
Carcinogencity : 0.088
Eye Corrosion : 0.003
Eye Irritation : 0.009
Respiratory Toxicity : 0.976
Bioconcentration Factor : 1.035
IGC50 : 3.969
LC50FM : 4.746
LC50DM : 5.519
NR-AR : 0.14
NR-AR-LBD: 0.505
NR-AhR : 0
NR-Aromatase : 0.879
NR-ER : 0.132
NR-ER-LBD : 0.694
NR-PPAR-gamma : 0.823
SR-ARE : 0.706
SR-ATAD5 : 0.04
SR-HSE : 0.625
SR-MMP : 0.98
SR-p53 : 0.622
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 : 10.444
t1/2 : 0.085
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