Canonical Smiles : CC1=C(C(C2(C1=O)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)(C(=O)C)O)C
Inchi Key : NFNYYDIZCJKCQK-FKODAYNLSA-N
IUPAC : (2S,5R,9S)-9-acetyl-9-hydroxy-2,7,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-1-oxaspiro[4.4]non-7-en-6-one
Pubchem ID : 21674156
Smiles : CC1=C(C(C2(C1=O)CCC(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)(C(=O)C)O)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 462.37
Volume : 520.279
Density : 0.889
nHA : 4
nHD : 1
nRot : 13
nRing : 2
Max Ring : 5
nHet: 4
fChar : 0
nRig : 12
Flexibility : 1.083
Stereo Centers : 5
TPSA : 63.6
logS : -5.9
logP: 7.638
logD7.4 : 6.497
ABSORPTION
Caco-2 Permeability : -4.774
MDCK Permeability : 0.000011627
Pgp-inhibitor : 0.896
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.938
F30% : 0.884
DISTRIBUTION
PPB : 0.991963
VD : 1.372
BBB Penetration : 0.788
Fu : 0.0284292
METABOLISM
CYP 1A2 inhibitor : 0.108
CYP 1A2 substrate : 0.743
CYP 2C19 inhibitor : 0.59
CYP 2C19 substrate : 0.973
CYP 2C9 inhibitor : 0.702
CYP 2C9 substrate : 0.062
CYP 2D6 inhibitor : 0.16
CYP 2D6 substrate : 0.033
CYP 3A4 inhibitor : 0.76
CYP 3A4 substrate : 0.926
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MEDICINAL CHEMISTRY
QED : 0.321
SAscore : 5.035
Fsp : 0.862
MCE-18 : 70.074
NPscore : 1.534
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 1
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.005
H-HT : 0.476
DILI : 0.675
AMES Toxicity : 0.168
Rat Oral Acute Toxicity : 0.118
FDAMDD : 0.013
Skin Sensitization : 0.413
Carcinogencity : 0.029
Eye Corrosion : 0.004
Eye Irritation : 0.018
Respiratory Toxicity : 0.453
Bioconcentration Factor : 1.601
IGC50 : 4.861
LC50FM : 5.136
LC50DM : 4.855
NR-AR : 0.036
NR-AR-LBD: 0.006
NR-AhR : 0.07
NR-Aromatase : 0.893
NR-ER : 0.19
NR-ER-LBD : 0.022
NR-PPAR-gamma : 0.011
SR-ARE : 0.097
SR-ATAD5 : 0.008
SR-HSE : 0.617
SR-MMP : 0.792
SR-p53 : 0.355
Acute/Aquatic Toxicity Rule : 5
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 4
Non Biodegradable Rule : 2
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 7.145
t1/2 : 0.028
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