Canonical Smiles : CC1CC2C(C2(C)C)CCC3(C(O3)C4=C(C1=O)CC(C4=O)(C)O)C
Inchi Key : OYIJAFDBTSSJDP-BRWQSCEMSA-N
IUPAC : (2S,4S,7S,9R,11R,15S)-15-hydroxy-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-1(13)-ene-12,16-dione
Pubchem ID : 162889376
Smiles : CC1=CC2C(CCC3(C)OC3C3C(=O)C(C)(O)CC3C1=O)C2(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 332.2
Volume : 347.502
Density : 0.956
nHA : 4
nHD : 1
nRot : 0
nRing : 4
Max Ring : 16
nHet: 4
fChar : 0
nRig : 21
Flexibility : 0
Stereo Centers : 7
TPSA : 66.9
logS : -3.959
logP: 2.7
logD7.4 : 2.421
ABSORPTION
Caco-2 Permeability : -4.845
MDCK Permeability : 0.0000231503
Pgp-inhibitor : 0.813
Pgp-substrate : 0
HIA : 0.011
F20% : 0.004
F30% : 0.242
DISTRIBUTION
PPB : 0.842827
VD : 1.913
BBB Penetration : 0.9
Fu : 0.153904
METABOLISM
CYP 1A2 inhibitor : 0.014
CYP 1A2 substrate : 0.629
CYP 2C19 inhibitor : 0.106
CYP 2C19 substrate : 0.878
CYP 2C9 inhibitor : 0.079
CYP 2C9 substrate : 0.086
CYP 2D6 inhibitor : 0.009
CYP 2D6 substrate : 0.198
CYP 3A4 inhibitor : 0.641
CYP 3A4 substrate : 0.662
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MEDICINAL CHEMISTRY
QED : 0.693
SAscore : 5.422
Fsp : 0.8
MCE-18 : 75.722
NPscore : 2.694
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.032
H-HT : 0.288
DILI : 0.339
AMES Toxicity : 0.008
Rat Oral Acute Toxicity : 0.864
FDAMDD : 0.903
Skin Sensitization : 0.16
Carcinogencity : 0.207
Eye Corrosion : 0.004
Eye Irritation : 0.019
Respiratory Toxicity : 0.693
Bioconcentration Factor : 0.653
IGC50 : 3.189
LC50FM : 5.114
LC50DM : 4.996
NR-AR : 0.003
NR-AR-LBD: 0.009
NR-AhR : 0.014
NR-Aromatase : 0.448
NR-ER : 0.135
NR-ER-LBD : 0.116
NR-PPAR-gamma : 0.029
SR-ARE : 0.118
SR-ATAD5 : 0.087
SR-HSE : 0.338
SR-MMP : 0.936
SR-p53 : 0.642
Acute/Aquatic Toxicity Rule : 6
Genotoxic Carcinogenicity Rule : 6
Non Genotoxic Carcinogenicity Rule : 1
Skin Sensitization Rule : 5
Non Biodegradable Rule : 3
SureChEMBL Rule : 2
FAF-Drugs4 Rule : 2
EXCRETION
CL : 17.754
t1/2 : 0.116
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