Canonical Smiles : CC1C2CCC3C2(CN1)C(CC4C3CC=C5C4(CCC(C5)N(C)C)C)OC(=O)CC=C(C)C
Inchi Key : MDIHJZIBYXGUFH-MHWFGFPUSA-N
IUPAC : [(5S,9S,10R,13R,16S)-16-(dimethylamino)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-10-yl] 4-methylpent-3-enoate
Pubchem ID : 5318064
Smiles : CC1C2CCC3C2(CN1)C(CC4C3CC=C5C4(CCC(C5)N(C)C)C)OC(=O)CC=C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 454.36
Volume : 499.022
Density : 0.911
nHA : 4
nHD : 1
nRot : 5
nRing : 5
Max Ring : 20
nHet: 4
fChar : 0
nRig : 26
Flexibility : 0.192
Stereo Centers : 9
TPSA : 41.57
logS : -5.123
logP: 5.108
logD7.4 : 4.304
ABSORPTION
Caco-2 Permeability : -4.955
MDCK Permeability : 0.00000292248
Pgp-inhibitor : 0.035
Pgp-substrate : 0.003
HIA : 0.029
F20% : 0.004
F30% : 0.04
DISTRIBUTION
PPB : 0.705476
VD : 0.663
BBB Penetration : 0.49
Fu : 0.246994
METABOLISM
CYP 1A2 inhibitor : 0.024
CYP 1A2 substrate : 0.085
CYP 2C19 inhibitor : 0.029
CYP 2C19 substrate : 0.964
CYP 2C9 inhibitor : 0.018
CYP 2C9 substrate : 0.056
CYP 2D6 inhibitor : 0.962
CYP 2D6 substrate : 0.914
CYP 3A4 inhibitor : 0.622
CYP 3A4 substrate : 0.734
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MEDICINAL CHEMISTRY
QED : 0.459
SAscore : 5.536
Fsp : 0.828
MCE-18 : 116.528
NPscore : 2.686
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 : 0.51
H-HT : 0.38
DILI : 0.049
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.162
FDAMDD : 0.904
Skin Sensitization : 0.026
Carcinogencity : 0.151
Eye Corrosion : 0.003
Eye Irritation : 0.004
Respiratory Toxicity : 0.971
Bioconcentration Factor : 2.67
IGC50 : 4.413
LC50FM : 5.256
LC50DM : 6.525
NR-AR : 0.007
NR-AR-LBD: 0.002
NR-AhR : 0.003
NR-Aromatase : 0.002
NR-ER : 0.515
NR-ER-LBD : 0.738
NR-PPAR-gamma : 0.008
SR-ARE : 0.041
SR-ATAD5 : 0.003
SR-HSE : 0.079
SR-MMP : 0.339
SR-p53 : 0.039
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 : 20.931
t1/2 : 0.015
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