Canonical Smiles : CC(C)C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(CO)O
Inchi Key : AAVMGRPGPSSZBQ-FOOXYVKASA-N
IUPAC : (1R,4R,5R,6R,16R)-5,6-dihydroxy-6-(hydroxymethyl)-5-methyl-4-propan-2-yl-2,8-dioxa-13-azatricyclo[8.5.1.013,16]hexadec-10-ene-3,7-dione
Pubchem ID : 132472705
Smiles : CC(C)C1C(=O)OC2CCN3CC=C(COC(=O)C(O)(CO)C1(C)O)C23
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 369.18
Volume : 358.834
Density : 1.029
nHA : 8
nHD : 3
nRot : 2
nRing : 3
Max Ring : 15
nHet: 8
fChar : 0
nRig : 20
Flexibility : 0.1
Stereo Centers : 5
TPSA : 116.53
logS : -1.921
logP: 1.008
logD7.4 : 0.717
ABSORPTION
Caco-2 Permeability : -5.554
MDCK Permeability : 0.000622199
Pgp-inhibitor : 0.001
Pgp-substrate : 0.016
HIA : 0.549
F20% : 0.645
F30% : 0.845
DISTRIBUTION
PPB : 0.228257
VD : 0.68
BBB Penetration : 0.353
Fu : 0.750915
METABOLISM
CYP 1A2 inhibitor : 0.023
CYP 1A2 substrate : 0.072
CYP 2C19 inhibitor : 0.016
CYP 2C19 substrate : 0.568
CYP 2C9 inhibitor : 0.006
CYP 2C9 substrate : 0.078
CYP 2D6 inhibitor : 0.005
CYP 2D6 substrate : 0.165
CYP 3A4 inhibitor : 0.051
CYP 3A4 substrate : 0.454
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MEDICINAL CHEMISTRY
QED : 0.429
SAscore : 5.284
Fsp : 0.778
MCE-18 : 58.938
NPscore : 2.354
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 1
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.013
H-HT : 0.078
DILI : 0.658
AMES Toxicity : 0.097
Rat Oral Acute Toxicity : 0.755
FDAMDD : 0.2
Skin Sensitization : 0.037
Carcinogencity : 0.966
Eye Corrosion : 0.003
Eye Irritation : 0.008
Respiratory Toxicity : 0.911
Bioconcentration Factor : 0.287
IGC50 : 1.853
LC50FM : 3.719
LC50DM : 3.724
NR-AR : 0.012
NR-AR-LBD: 0.013
NR-AhR : 0.017
NR-Aromatase : 0.048
NR-ER : 0.078
NR-ER-LBD : 0.016
NR-PPAR-gamma : 0.009
SR-ARE : 0.197
SR-ATAD5 : 0.336
SR-HSE : 0.01
SR-MMP : 0.048
SR-p53 : 0.724
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 : 1
EXCRETION
CL : 4.415
t1/2 : 0.216
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