Canonical Smiles : C1[C@@H]([C@H]([C@]2([C@](C1)([C@@H]1[C@@H]([C@H](C2)O)[C@]2([C@@]3(CC1)C(=C(N(C3)C)C)CC2)C)C)O)C)N(C)C
Inchi Key : FKTUIAROLJADNJ-GSCYNVDDNA-N
IUPAC :
Pubchem ID :
Smiles : CC1=C2CC[C@@]3(C)[C@@H]4[C@@H](O)C[C@@]5(O)[C@H](C)[C@@H](N(C)C)CC[C@]5(C)[C@H]4CC[C@@]23CN1C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 416.34
Volume : 452.407
Density : 0.92
nHA : 4
nHD : 2
nRot : 1
nRing : 5
Max Ring : 20
nHet: 4
fChar : 0
nRig : 24
Flexibility : 0.042
Stereo Centers : 9
TPSA : 46.94
logS : -4.288
logP: 3.21
logD7.4 : 2.807
ABSORPTION
Caco-2 Permeability : -5.373
MDCK Permeability : 0.00000488215
Pgp-inhibitor : 0.89
Pgp-substrate : 0.729
HIA : 0.558
F20% : 0.059
F30% : 0.987
DISTRIBUTION
PPB : 0.564612
VD : 1.92
BBB Penetration : 0.711
Fu : 0.455532
METABOLISM
CYP 1A2 inhibitor : 0.008
CYP 1A2 substrate : 0.528
CYP 2C19 inhibitor : 0.014
CYP 2C19 substrate : 0.948
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.065
CYP 2D6 inhibitor : 0.044
CYP 2D6 substrate : 0.875
CYP 3A4 inhibitor : 0.313
CYP 3A4 substrate : 0.902
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MEDICINAL CHEMISTRY
QED : 0.681
SAscore : 5.653
Fsp : 0.923
MCE-18 : 132.48
NPscore : 1.908
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.671
H-HT : 0.403
DILI : 0.034
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.467
FDAMDD : 0.894
Skin Sensitization : 0.047
Carcinogencity : 0.627
Eye Corrosion : 0.03
Eye Irritation : 0.014
Respiratory Toxicity : 0.991
Bioconcentration Factor : 0.494
IGC50 : 2.407
LC50FM : 3.085
LC50DM : 3.564
NR-AR : 0.893
NR-AR-LBD: 0.745
NR-AhR : 0.002
NR-Aromatase : 0.831
NR-ER : 0.38
NR-ER-LBD : 0.006
NR-PPAR-gamma : 0.005
SR-ARE : 0.051
SR-ATAD5 : 0.025
SR-HSE : 0.075
SR-MMP : 0.069
SR-p53 : 0.041
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 9.357
t1/2 : 0.198
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