Canonical Smiles : COC1CC=C2CCN3C2(C1)C4=CC5=C(C=C4CCC3)OCO5
Inchi Key : SBKWDDFZATZPLR-KXBFYZLASA-N
IUPAC : (1S,20S)-20-methoxy-5,7-dioxa-14-azapentacyclo[12.7.0.01,17.02,10.04,8]henicosa-2,4(8),9,17-tetraene
Pubchem ID : 296196
Smiles : COC1CC=C2CCN3CCCc4cc5c(cc4C23C1)OCO5
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 313.17
Volume : 321.219
Density : 0.975
nHA : 4
nHD : 0
nRot : 1
nRing : 5
Max Ring : 21
nHet: 4
fChar : 0
nRig : 25
Flexibility : 0.04
Stereo Centers : 2
TPSA : 30.93
logS : -3.44
logP: 3.343
logD7.4 : 2.781
ABSORPTION
Caco-2 Permeability : -4.605
MDCK Permeability : 0.0000228406
Pgp-inhibitor : 0.99
Pgp-substrate : 0.051
HIA : 0.001
F20% : 0.013
F30% : 0.006
DISTRIBUTION
PPB : 0.796305
VD : 2.923
BBB Penetration : 0.998
Fu : 0.117751
METABOLISM
CYP 1A2 inhibitor : 0.13
CYP 1A2 substrate : 0.731
CYP 2C19 inhibitor : 0.375
CYP 2C19 substrate : 0.951
CYP 2C9 inhibitor : 0.091
CYP 2C9 substrate : 0.2
CYP 2D6 inhibitor : 0.963
CYP 2D6 substrate : 0.787
CYP 3A4 inhibitor : 0.928
CYP 3A4 substrate : 0.92
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MEDICINAL CHEMISTRY
QED : 0.746
SAscore : 4.258
Fsp : 0.579
MCE-18 : 116.667
NPscore : 1.964
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.05
H-HT : 0.235
DILI : 0.084
AMES Toxicity : 0.693
Rat Oral Acute Toxicity : 0.417
FDAMDD : 0.931
Skin Sensitization : 0.028
Carcinogencity : 0.948
Eye Corrosion : 0.003
Eye Irritation : 0.011
Respiratory Toxicity : 0.71
Bioconcentration Factor : 1.351
IGC50 : 2.22
LC50FM : 3.1
LC50DM : 4.646
NR-AR : 0.008
NR-AR-LBD: 0.052
NR-AhR : 0.928
NR-Aromatase : 0.131
NR-ER : 0.144
NR-ER-LBD : 0.069
NR-PPAR-gamma : 0.006
SR-ARE : 0.507
SR-ATAD5 : 0.016
SR-HSE : 0.393
SR-MMP : 0.254
SR-p53 : 0.856
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 17.14
t1/2 : 0.176
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