Canonical Smiles : C(C)[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O)C(C)C
Inchi Key : KZJWDPNRJALLNS-FBZNIEFRSA-N
IUPAC : (1S,2R,5S,10S,11S,14R,15R)-14-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-ol
Pubchem ID :
Smiles : CC[C@@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 414.39
Volume : 482.068
Density : 0.86
nHA : 1
nHD : 1
nRot : 6
nRing : 4
Max Ring : 17
nHet: 1
fChar : 0
nRig : 20
Flexibility : 0.3
Stereo Centers : 9
TPSA : 20.23
logS : -6.741
logP: 7.915
logD7.4 : 6.739
ABSORPTION
Caco-2 Permeability : -4.624
MDCK Permeability : 0.0000102775
Pgp-inhibitor : 0.968
Pgp-substrate : 0.168
HIA : 0.002
F20% : 0.983
F30% : 0.121
DISTRIBUTION
PPB : 0.928989
VD : 1.713
BBB Penetration : 0.272
Fu : 0.0122167
METABOLISM
CYP 1A2 inhibitor : 0.089
CYP 1A2 substrate : 0.491
CYP 2C19 inhibitor : 0.119
CYP 2C19 substrate : 0.908
CYP 2C9 inhibitor : 0.245
CYP 2C9 substrate : 0.165
CYP 2D6 inhibitor : 0.108
CYP 2D6 substrate : 0.518
CYP 3A4 inhibitor : 0.523
CYP 3A4 substrate : 0.743
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MEDICINAL CHEMISTRY
QED : 0.436
SAscore : 4.388
Fsp : 0.931
MCE-18 : 68.464
NPscore : 2.681
Lipinski Rule : Accepted
Pfizer Rule : Rejected
GSK Rule : Rejected
Golden Triangle : Rejected
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.913
H-HT : 0.14
DILI : 0.666
AMES Toxicity : 0.003
Rat Oral Acute Toxicity : 0.004
FDAMDD : 0.273
Skin Sensitization : 0.962
Carcinogencity : 0.2
Eye Corrosion : 0.932
Eye Irritation : 0.72
Respiratory Toxicity : 0.598
Bioconcentration Factor : 2.815
IGC50 : 4.843
LC50FM : 5.588
LC50DM : 5.515
NR-AR : 0.029
NR-AR-LBD: 0.039
NR-AhR : 0
NR-Aromatase : 0.04
NR-ER : 0.255
NR-ER-LBD : 0.775
NR-PPAR-gamma : 0.006
SR-ARE : 0.121
SR-ATAD5 : 0.009
SR-HSE : 0.09
SR-MMP : 0.736
SR-p53 : 0.082
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 8.085
t1/2 : 0.037
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