Canonical Smiles : CC1(CCC2(CC=C3C4(CCC5C(C(=O)CCC5(C4CCC3(C2C1)C)C)(C)C)C)C)C
Inchi Key : DBCAVZSSFGIHQZ-YLAYQGCQSA-N
IUPAC : (4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-2,4a,5,6,8,9,10,12,12a,13,14,14a-dodecahydro-1H-picen-3-one
Pubchem ID : 92785
Smiles : CC1(C)CCC2(C)CC=C3C(C)(CCC4C3(C)CCC3C(C)(C)C(=O)CCC34C)C2C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 424.37
Volume : 488.171
Density : 0.869
nHA : 1
nHD : 0
nRot : 0
nRing : 5
Max Ring : 22
nHet: 1
fChar : 0
nRig : 27
Flexibility : 0
Stereo Centers : 7
TPSA : 17.07
logS : -6.499
logP: 7.451
logD7.4 : 5.574
ABSORPTION
Caco-2 Permeability : -5.095
MDCK Permeability : 0.00000643843
Pgp-inhibitor : 0.046
Pgp-substrate : 0
HIA : 0.109
F20% : 0.812
F30% : 0.954
DISTRIBUTION
PPB : 0.970556
VD : 1.805
BBB Penetration : 0.474
Fu : 0.0227712
METABOLISM
CYP 1A2 inhibitor : 0.018
CYP 1A2 substrate : 0.683
CYP 2C19 inhibitor : 0.078
CYP 2C19 substrate : 0.976
CYP 2C9 inhibitor : 0.087
CYP 2C9 substrate : 0.776
CYP 2D6 inhibitor : 0.096
CYP 2D6 substrate : 0.694
CYP 3A4 inhibitor : 0.208
CYP 3A4 substrate : 0.297
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MEDICINAL CHEMISTRY
QED : 0.357
SAscore : 4.767
Fsp : 0.9
MCE-18 : 101.333
NPscore : 2.981
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 : 0.001
H-HT : 0.336
DILI : 0.022
AMES Toxicity : 0.02
Rat Oral Acute Toxicity : 0.099
FDAMDD : 0.796
Skin Sensitization : 0.015
Carcinogencity : 0.052
Eye Corrosion : 0.003
Eye Irritation : 0.887
Respiratory Toxicity : 0.973
Bioconcentration Factor : 2.952
IGC50 : 5.17
LC50FM : 6.766
LC50DM : 5.952
NR-AR : 0.009
NR-AR-LBD: 0.018
NR-AhR : 0
NR-Aromatase : 0.848
NR-ER : 0.27
NR-ER-LBD : 0.754
NR-PPAR-gamma : 0.428
SR-ARE : 0.173
SR-ATAD5 : 0.006
SR-HSE : 0.039
SR-MMP : 0.655
SR-p53 : 0.003
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 11.623
t1/2 : 0.024
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