Canonical Smiles : Cc=C(C)C(=O)Oc1C2C3C4C56Cc(Cc(C5(C(Cc3(C6C1O)Cc2=C)O)O)(Cn4C)C)O
Inchi Key : Zwodyqloxfuujv-Cwvxwtdcsa-N
IUPAC : [(1S,3S,4S,5S,7S,9S,12R,13R,14R,15R,16S,17R)-3,4,7,16-Tetrahydroxy-9,11-Dimethyl-19-Methylidene-11-Azahexacyclo[12.3.2.01,13.04,9.05,12.05,17]Nonadecan-15-Yl] (E)-2-Methylbut-2-Enoate
Pubchem ID : 44559836
Smiles : C=C1CC23CC(O)C4(O)C5(C)CC(O)CC46C(C2C1C(OC(=O)C(C)=CC)C(O)C36)N(C)C5
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 459.26
Volume : 462.742
Density : 0.992
nHA : 7
nHD : 4
nRot : 3
nRing : 6
Max Ring : 0
nHet: 7
fChar : 0
nRig : 27
Flexibility : 0.111
Stereo Centers : 12
TPSA : 110.46
logS : -2.926
logP: 1.096
logD7.4 : 1.114
ABSORPTION
Caco-2 Permeability : -5.668
MDCK Permeability : 0.000188725
Pgp-inhibitor : 0
Pgp-substrate : 0.379
HIA : 0.956
F20% : 0.114
F30% : 0.238
DISTRIBUTION
PPB : 0.320336
VD : 0.923
BBB Penetration : 0.363
Fu : 0.541907
METABOLISM
CYP 1A2 inhibitor : 0.009
CYP 1A2 substrate : 0.284
CYP 2C19 inhibitor : 0.01
CYP 2C19 substrate : 0.877
CYP 2C9 inhibitor : 0.008
CYP 2C9 substrate : 0.063
CYP 2D6 inhibitor : 0.049
CYP 2D6 substrate : 0.278
CYP 3A4 inhibitor : 0.184
CYP 3A4 substrate : 0.541
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MEDICINAL CHEMISTRY
QED : 0.277
SAscore : 7.708
Fsp : 0.808
MCE-18 : 156.383
NPscore : 3.518
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Rejected
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.025
H-HT : 0.347
DILI : 0.017
AMES Toxicity : 0.015
Rat Oral Acute Toxicity : 0.99
FDAMDD : 0.925
Skin Sensitization : 0.036
Carcinogencity : 0.117
Eye Corrosion : 0.003
Eye Irritation : 0.005
Respiratory Toxicity : 0.955
Bioconcentration Factor : 0.353
IGC50 : 2.238
LC50FM : 3.088
LC50DM : 5.054
NR-AR : 0.002
NR-AR-LBD: 0.011
NR-AhR : 0.009
NR-Aromatase : 0.021
NR-ER : 0.061
NR-ER-LBD : 0.009
NR-PPAR-gamma : 0.005
SR-ARE : 0.033
SR-ATAD5 : 0.3
SR-HSE : 0.013
SR-MMP : 0.676
SR-p53 : 0.57
Acute/Aquatic Toxicity Rule : 3
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 3.836
t1/2 : 0.06
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