Canonical Smiles : Cc1C2C3Ccc4C5(Ccc(C(C5Ccc4(C3(Ccc2(Ccc1=C)C)C)C)(C)C)Oc(=O)C)C
Inchi Key : Sfeutiownugqmz-Zhlosdgbsa-N
IUPAC : [(3S,4Ar,6Ar,6Ar,6Br,8Ar,12S,12Ar,14Ar,14Br)-4,4,6A,6B,8A,12,14B-Heptamethyl-11-Methylidene-1,2,3,4A,5,6,6A,7,8,9,10,12,12A,13,14,14A-Hexadecahydropicen-3-Yl] Acetate
Pubchem ID : 13889352
Smiles : C=C1CCC2(C)CCC3(C)C(CCC4C5(C)CCC(OC(C)=O)C(C)(C)C5CCC43C)C2C1C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 468.4
Volume : 531.553
Density : 0.881
nHA : 2
nHD : 0
nRot : 2
nRing : 5
Max Ring : 22
nHet: 2
fChar : 0
nRig : 28
Flexibility : 0.071
Stereo Centers : 10
TPSA : 26.3
logS : -6.933
logP: 7.433
logD7.4 : 5.585
ABSORPTION
Caco-2 Permeability : -4.944
MDCK Permeability : 0.00000911664
Pgp-inhibitor : 0.449
Pgp-substrate : 0
HIA : 0.009
F20% : 0.043
F30% : 0.878
DISTRIBUTION
PPB : 0.99926
VD : 1.288
BBB Penetration : 0.604
Fu : 0.0230444
METABOLISM
CYP 1A2 inhibitor : 0.024
CYP 1A2 substrate : 0.35
CYP 2C19 inhibitor : 0.054
CYP 2C19 substrate : 0.964
CYP 2C9 inhibitor : 0.072
CYP 2C9 substrate : 0.279
CYP 2D6 inhibitor : 0.051
CYP 2D6 substrate : 0.756
CYP 3A4 inhibitor : 0.188
CYP 3A4 substrate : 0.654
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MEDICINAL CHEMISTRY
QED : 0.284
SAscore : 4.855
Fsp : 0.906
MCE-18 : 102.164
NPscore : 3.129
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 : 0.182
DILI : 0.219
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.282
FDAMDD : 0.768
Skin Sensitization : 0.052
Carcinogencity : 0.01
Eye Corrosion : 0.003
Eye Irritation : 0.129
Respiratory Toxicity : 0.663
Bioconcentration Factor : 2.906
IGC50 : 5.639
LC50FM : 7.227
LC50DM : 6.83
NR-AR : 0.007
NR-AR-LBD: 0.043
NR-AhR : 0
NR-Aromatase : 0.222
NR-ER : 0.263
NR-ER-LBD : 0.923
NR-PPAR-gamma : 0.036
SR-ARE : 0.071
SR-ATAD5 : 0.002
SR-HSE : 0.086
SR-MMP : 0.494
SR-p53 : 0.011
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 : 0
EXCRETION
CL : 6.128
t1/2 : 0.008
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