Canonical Smiles : Cc1C(Ccc2(C1(Cc(C3C2Ccc45C3Ccc4C(N(C5)C)C)O)O)C)N(C)C
Inchi Key : Oxokqbjxpmvnls-Wbysgciysa-N
IUPAC : (1S,2S,5S,6S,9R,12S,13R,16S,17R,18R,20R)-16-(Dimethylamino)-6,7,13,17-Tetramethyl-7-Azapentacyclo[10.8.0.02,9.05,9.013,18]Icosane-18,20-Diol
Pubchem ID : 101529338
Smiles : CC1C2CCC3C4C(O)CC5(O)C(C)C(N(C)C)CCC5(C)C4CCC32CN1C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 404.34
Volume : 437.748
Density : 0.924
nHA : 4
nHD : 2
nRot : 1
nRing : 5
Max Ring : 20
nHet: 4
fChar : 0
nRig : 24
Flexibility : 0.042
Stereo Centers : 11
TPSA : 46.94
logS : -3.008
logP: 2.377
logD7.4 : 1.86
ABSORPTION
Caco-2 Permeability : -5.238
MDCK Permeability : 0.00000436223
Pgp-inhibitor : 0.003
Pgp-substrate : 0.009
HIA : 0.263
F20% : 0.01
F30% : 0.875
DISTRIBUTION
PPB : 0.352922
VD : 1.505
BBB Penetration : 0.371
Fu : 0.586322
METABOLISM
CYP 1A2 inhibitor : 0.01
CYP 1A2 substrate : 0.132
CYP 2C19 inhibitor : 0.006
CYP 2C19 substrate : 0.989
CYP 2C9 inhibitor : 0.018
CYP 2C9 substrate : 0.062
CYP 2D6 inhibitor : 0.17
CYP 2D6 substrate : 0.922
CYP 3A4 inhibitor : 0.014
CYP 3A4 substrate : 0.913
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MEDICINAL CHEMISTRY
QED : 0.704
SAscore : 5.514
Fsp : 1
MCE-18 : 127.84
NPscore : 2.35
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.027
H-HT : 0.262
DILI : 0.028
AMES Toxicity : 0.026
Rat Oral Acute Toxicity : 0.11
FDAMDD : 0.917
Skin Sensitization : 0.057
Carcinogencity : 0.063
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.98
Bioconcentration Factor : 1.492
IGC50 : 4.007
LC50FM : 3.416
LC50DM : 5.525
NR-AR : 0
NR-AR-LBD: 0.001
NR-AhR : 0
NR-Aromatase : 0.002
NR-ER : 0.544
NR-ER-LBD : 0.821
NR-PPAR-gamma : 0.005
SR-ARE : 0.03
SR-ATAD5 : 0.003
SR-HSE : 0.004
SR-MMP : 0.507
SR-p53 : 0.027
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 : 21.272
t1/2 : 0.045
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