Canonical Smiles : Cc1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4Cc(=C3)Co)C)O)O)O
Inchi Key : Rtjayugzuolfmy-Ikgozqhvsa-N
IUPAC : (1R,2R,6S,10S,14R,15R)-1,13,14-Trihydroxy-8-(Hydroxymethyl)-4,12,12,15-Tetramethyltetracyclo[8.5.0.02,6.011,13]Pentadeca-3,8-Dien-5-One
Pubchem ID : 157479
Smiles : CC1=CC2C(CC(CO)=CC3C4C(C)(C)C4(O)C(O)C(C)C23O)C1=O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 348.19
Volume : 356.292
Density : 0.977
nHA : 5
nHD : 4
nRot : 1
nRing : 4
Max Ring : 15
nHet: 5
fChar : 0
nRig : 19
Flexibility : 0.053
Stereo Centers : 8
TPSA : 97.99
logS : -3.366
logP: 1.375
logD7.4 : 1.211
ABSORPTION
Caco-2 Permeability : -4.838
MDCK Permeability : 0.0000499533
Pgp-inhibitor : 0
Pgp-substrate : 0.002
HIA : 0.339
F20% : 0.05
F30% : 0.005
DISTRIBUTION
PPB : 0.556551
VD : 1.094
BBB Penetration : 0.98
Fu : 0.409385
METABOLISM
CYP 1A2 inhibitor : 0.021
CYP 1A2 substrate : 0.115
CYP 2C19 inhibitor : 0.015
CYP 2C19 substrate : 0.685
CYP 2C9 inhibitor : 0.007
CYP 2C9 substrate : 0.16
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.176
CYP 3A4 inhibitor : 0.029
CYP 3A4 substrate : 0.205
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MEDICINAL CHEMISTRY
QED : 0.526
SAscore : 5.253
Fsp : 0.75
MCE-18 : 77.143
NPscore : 3.304
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 : 0.092
H-HT : 0.634
DILI : 0.856
AMES Toxicity : 0.03
Rat Oral Acute Toxicity : 0.881
FDAMDD : 0.94
Skin Sensitization : 0.082
Carcinogencity : 0.072
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.972
Bioconcentration Factor : 0.327
IGC50 : 2.894
LC50FM : 6.154
LC50DM : 6.023
NR-AR : 0.005
NR-AR-LBD: 0.004
NR-AhR : 0.022
NR-Aromatase : 0.117
NR-ER : 0.084
NR-ER-LBD : 0.014
NR-PPAR-gamma : 0.004
SR-ARE : 0.046
SR-ATAD5 : 0.02
SR-HSE : 0.417
SR-MMP : 0.812
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 2
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 2.276
t1/2 : 0.069
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