Canonical Smiles : O[C@@H]1[C@H]([C@@]2(CCCC([C@H]2CC1)(C)C)C)CC(C(=C/C(=O)OC)COC)C
Inchi Key : PFKFULWROKYJNO-CHTKZSEVSA-N
IUPAC : methyl (E)-5-((1S,2S,4aR,8aR)-2-hydroxy-5,5,8a-trimethyldecahydronaphthalen-1-yl)-3-(methoxymethyl)-4-methylpent-2-enoate
Pubchem ID :
Smiles : COC=C(CC(=O)OC)C(C)C[C@@H]1[C@@H](O)CC[C@@H]2C(C)(C)CCC[C@@]12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 366.28
Volume : 401.843
Density : 0.911
nHA : 4
nHD : 1
nRot : 7
nRing : 2
Max Ring : 10
nHet: 4
fChar : 0
nRig : 13
Flexibility : 0.538
Stereo Centers : 5
TPSA : 55.76
logS : -4.334
logP: 4.254
logD7.4 : 4.872
ABSORPTION
Caco-2 Permeability : -4.702
MDCK Permeability : 0.0000243999
Pgp-inhibitor : 0.989
Pgp-substrate : 0.004
HIA : 0.005
F20% : 0.817
F30% : 0.954
DISTRIBUTION
PPB : 0.633371
VD : 0.657
BBB Penetration : 0.696
Fu : 0.415756
METABOLISM
CYP 1A2 inhibitor : 0.058
CYP 1A2 substrate : 0.464
CYP 2C19 inhibitor : 0.347
CYP 2C19 substrate : 0.903
CYP 2C9 inhibitor : 0.49
CYP 2C9 substrate : 0.244
CYP 2D6 inhibitor : 0.016
CYP 2D6 substrate : 0.225
CYP 3A4 inhibitor : 0.838
CYP 3A4 substrate : 0.576
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MEDICINAL CHEMISTRY
QED : 0.546
SAscore : 4.54
Fsp : 0.864
MCE-18 : 44.78
NPscore : 2.052
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 : 0.03
H-HT : 0.384
DILI : 0.084
AMES Toxicity : 0.014
Rat Oral Acute Toxicity : 0.069
FDAMDD : 0.144
Skin Sensitization : 0.912
Carcinogencity : 0.108
Eye Corrosion : 0.397
Eye Irritation : 0.51
Respiratory Toxicity : 0.972
Bioconcentration Factor : 0.869
IGC50 : 4.531
LC50FM : 5.228
LC50DM : 5.735
NR-AR : 0.282
NR-AR-LBD: 0.013
NR-AhR : 0.005
NR-Aromatase : 0.011
NR-ER : 0.079
NR-ER-LBD : 0.017
NR-PPAR-gamma : 0.005
SR-ARE : 0.066
SR-ATAD5 : 0.007
SR-HSE : 0.023
SR-MMP : 0.239
SR-p53 : 0.013
Acute/Aquatic Toxicity Rule : 1
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 : 6.702
t1/2 : 0.643
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