Canonical Smiles : Coc(=O)C1(Cc23Cccn4C2(C5(C1(Cc3)N(C6=C5C=Cc7=C6Oco7)C(=O)Oc)Cc4)C#N)O
Inchi Key : Omnhqsxkymylgd-Wxdmzppnsa-N
IUPAC : Dimethyl (12R,21S,24S)-24-Cyano-21-Hydroxy-5,7-Dioxa-2,15-Diazaheptacyclo[17.2.2.112,15.01,12.03,11.04,8.019,24]Tetracosa-3(11),4(8),9-Triene-2,21-Dicarboxylate
Pubchem ID : 44326393
Smiles : COC(=O)N1c2c(ccc3c2OCO3)C23CCN4CCCC5(CCC12C(O)(C(=O)OC)C5)C43C#N
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 481.18
Volume : 457.128
Density : 1.053
nHA : 10
nHD : 1
nRot : 4
nRing : 8
Max Ring : 0
nHet: 10
fChar : 0
nRig : 33
Flexibility : 0.121
Stereo Centers : 5
TPSA : 121.56
logS : -4.793
logP: 1.88
logD7.4 : 2.379
ABSORPTION
Caco-2 Permeability : -4.972
MDCK Permeability : 0.00001903
Pgp-inhibitor : 0.239
Pgp-substrate : 0.001
HIA : 0.006
F20% : 0.61
F30% : 0.947
DISTRIBUTION
PPB : 0.573593
VD : 1.599
BBB Penetration : 0.638
Fu : 0.416488
METABOLISM
CYP 1A2 inhibitor : 0.066
CYP 1A2 substrate : 0.986
CYP 2C19 inhibitor : 0.434
CYP 2C19 substrate : 0.904
CYP 2C9 inhibitor : 0.813
CYP 2C9 substrate : 0.198
CYP 2D6 inhibitor : 0.416
CYP 2D6 substrate : 0.112
CYP 3A4 inhibitor : 0.954
CYP 3A4 substrate : 0.977
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MEDICINAL CHEMISTRY
QED : 0.599
SAscore : 6.646
Fsp : 0.64
MCE-18 : 206.049
NPscore : 1.35
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 : 0.038
H-HT : 0.805
DILI : 0.18
AMES Toxicity : 0.91
Rat Oral Acute Toxicity : 0.98
FDAMDD : 0.937
Skin Sensitization : 0.007
Carcinogencity : 0.976
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.966
Bioconcentration Factor : 0.417
IGC50 : 1.975
LC50FM : 2.43
LC50DM : 4.574
NR-AR : 0.118
NR-AR-LBD: 0.567
NR-AhR : 0.114
NR-Aromatase : 0.881
NR-ER : 0.79
NR-ER-LBD : 0.036
NR-PPAR-gamma : 0.009
SR-ARE : 0.659
SR-ATAD5 : 0.985
SR-HSE : 0.083
SR-MMP : 0.21
SR-p53 : 0.986
Acute/Aquatic Toxicity Rule : 1
Genotoxic Carcinogenicity Rule : 1
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 0
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 3
EXCRETION
CL : 3.67
t1/2 : 0.013
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