Canonical Smiles : Cc1C(C(Cc(O1)Oc2Ccc3(C(C2)Ccc4C3Ccc56C47Ccc5C(O7)(Oc6)C)C)Oc)N
Inchi Key : Wbfukudnjlpcfa-Ylengnnmsa-N
IUPAC : (2S,3S,4R,6R)-6-[[(1S,2R,5S,7S,10S,11S,14R,17S,18S)-10,17-Dimethyl-16,21-Dioxahexacyclo[15.3.1.01,14.02,11.05,10.014,18]Henicosan-7-Yl]Oxy]-4-Methoxy-2-Methyloxan-3-Amine
Pubchem ID : 101316776
Smiles : COC1CC(OC2CCC3(C)C(CCC4C3CCC35COC6(C)OC43CCC65)C2)OC(C)C1N
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 475.33
Volume : 487.897
Density : 0.974
nHA : 6
nHD : 2
nRot : 3
nRing : 7
Max Ring : 18
nHet: 6
fChar : 0
nRig : 32
Flexibility : 0.094
Stereo Centers : 13
TPSA : 72.17
logS : -3.951
logP: 3.161
logD7.4 : 3.1
ABSORPTION
Caco-2 Permeability : -4.956
MDCK Permeability : 0.0000660547
Pgp-inhibitor : 0.462
Pgp-substrate : 0
HIA : 0.004
F20% : 0.009
F30% : 0.404
DISTRIBUTION
PPB : 0.92113
VD : 1.133
BBB Penetration : 0.306
Fu : 0.0296374
METABOLISM
CYP 1A2 inhibitor : 0.005
CYP 1A2 substrate : 0.961
CYP 2C19 inhibitor : 0.03
CYP 2C19 substrate : 0.959
CYP 2C9 inhibitor : 0.083
CYP 2C9 substrate : 0.024
CYP 2D6 inhibitor : 0.013
CYP 2D6 substrate : 0.82
CYP 3A4 inhibitor : 0.375
CYP 3A4 substrate : 0.811
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MEDICINAL CHEMISTRY
QED : 0.611
SAscore : 6.88
Fsp : 1
MCE-18 : 162
NPscore : 2.955
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 : 0.726
H-HT : 0.338
DILI : 0.039
AMES Toxicity : 0.034
Rat Oral Acute Toxicity : 0.777
FDAMDD : 0.908
Skin Sensitization : 0.638
Carcinogencity : 0.435
Eye Corrosion : 0.003
Eye Irritation : 0.006
Respiratory Toxicity : 0.96
Bioconcentration Factor : 2.969
IGC50 : 4.65
LC50FM : 4.809
LC50DM : 5.828
NR-AR : 0
NR-AR-LBD: 0.097
NR-AhR : 0
NR-Aromatase : 0.786
NR-ER : 0.075
NR-ER-LBD : 0.686
NR-PPAR-gamma : 0.005
SR-ARE : 0.113
SR-ATAD5 : 0.011
SR-HSE : 0.025
SR-MMP : 0.825
SR-p53 : 0.686
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 2
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 23.955
t1/2 : 0.038
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