Canonical Smiles : Cc1(Ccc2(Ccc3(C(=Ccc4C3(Cc(C5C4(Ccc(=O)C5(C)C)C)O)C)C2C1)C)C)C
Inchi Key : Yctxvpcdhzmbhx-Qcdssadqsa-N
IUPAC : (4Ar,5R,6Ar,6Bs,8Ar,12Ar,14Ar,14Br)-5-Hydroxy-4,4,6A,6B,8A,11,11,14B-Octamethyl-2,4A,5,6,7,8,9,10,12,12A,14,14A-Dodecahydro-1H-Picen-3-One
Pubchem ID : 122859
Smiles : CC1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(=O)C(C)(C)C5C(O)CC43C)C2C1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 440.37
Volume : 496.961
Density : 0.886
nHA : 2
nHD : 1
nRot : 0
nRing : 5
Max Ring : 22
nHet: 2
fChar : 0
nRig : 27
Flexibility : 0
Stereo Centers : 8
TPSA : 37.3
logS : -6.094
logP: 6.931
logD7.4 : 5.573
ABSORPTION
Caco-2 Permeability : -5.105
MDCK Permeability : 0.00000824246
Pgp-inhibitor : 0.32
Pgp-substrate : 0
HIA : 0.114
F20% : 0.418
F30% : 0.915
DISTRIBUTION
PPB : 0.973277
VD : 1.102
BBB Penetration : 0.968
Fu : 0.0377295
METABOLISM
CYP 1A2 inhibitor : 0.009
CYP 1A2 substrate : 0.602
CYP 2C19 inhibitor : 0.06
CYP 2C19 substrate : 0.969
CYP 2C9 inhibitor : 0.127
CYP 2C9 substrate : 0.695
CYP 2D6 inhibitor : 0.113
CYP 2D6 substrate : 0.715
CYP 3A4 inhibitor : 0.335
CYP 3A4 substrate : 0.57
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MEDICINAL CHEMISTRY
QED : 0.4
SAscore : 4.785
Fsp : 0.9
MCE-18 : 104
NPscore : 3.485
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 : 0.002
H-HT : 0.224
DILI : 0.023
AMES Toxicity : 0.039
Rat Oral Acute Toxicity : 0.366
FDAMDD : 0.527
Skin Sensitization : 0.012
Carcinogencity : 0.07
Eye Corrosion : 0.003
Eye Irritation : 0.057
Respiratory Toxicity : 0.973
Bioconcentration Factor : 2.941
IGC50 : 4.998
LC50FM : 5.942
LC50DM : 6.233
NR-AR : 0.006
NR-AR-LBD: 0.016
NR-AhR : 0
NR-Aromatase : 0.906
NR-ER : 0.291
NR-ER-LBD : 0.704
NR-PPAR-gamma : 0.18
SR-ARE : 0.15
SR-ATAD5 : 0.005
SR-HSE : 0.049
SR-MMP : 0.858
SR-p53 : 0.002
Acute/Aquatic Toxicity Rule : 2
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 : 16.286
t1/2 : 0.027
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