Canonical Smiles : CC(C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)NC)C)C)O)NC
Inchi Key : GMNAPBAUIVITMI-ABNIRSKTSA-N
IUPAC : (1S,3R,6S,8R,11S,12S,14R,15S,16R)-7,7,12,16-tetramethyl-6-(methylamino)-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-14-ol
Pubchem ID : 260439
Smiles : CNC(C)C1C(O)CC2(C)C3CCC4C(C)(C)C(NC)CCC45CC35CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 402.36
Volume : 446.254
Density : 0.902
nHA : 3
nHD : 3
nRot : 3
nRing : 5
Max Ring : 18
nHet: 3
fChar : 0
nRig : 22
Flexibility : 0.136
Stereo Centers : 10
TPSA : 44.29
logS : -2.699
logP: 3.903
logD7.4 : 3.475
ABSORPTION
Caco-2 Permeability : -5.31
MDCK Permeability : 0.00000965584
Pgp-inhibitor : 0.009
Pgp-substrate : 0.001
HIA : 0.32
F20% : 0.002
F30% : 0.941
DISTRIBUTION
PPB : 0.537434
VD : 0.717
BBB Penetration : 0.151
Fu : 0.493597
METABOLISM
CYP 1A2 inhibitor : 0.007
CYP 1A2 substrate : 0.282
CYP 2C19 inhibitor : 0.027
CYP 2C19 substrate : 0.954
CYP 2C9 inhibitor : 0.038
CYP 2C9 substrate : 0.101
CYP 2D6 inhibitor : 0.353
CYP 2D6 substrate : 0.901
CYP 3A4 inhibitor : 0.624
CYP 3A4 substrate : 0.779
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MEDICINAL CHEMISTRY
QED : 0.647
SAscore : 5.757
Fsp : 1
MCE-18 : 132.923
NPscore : 3.117
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 : 0.083
H-HT : 0.225
DILI : 0.004
AMES Toxicity : 0.012
Rat Oral Acute Toxicity : 0.298
FDAMDD : 0.941
Skin Sensitization : 0.215
Carcinogencity : 0.021
Eye Corrosion : 0.003
Eye Irritation : 0.003
Respiratory Toxicity : 0.969
Bioconcentration Factor : 3.035
IGC50 : 4.496
LC50FM : 5.36
LC50DM : 6.308
NR-AR : 0.001
NR-AR-LBD: 0.002
NR-AhR : 0.003
NR-Aromatase : 0.003
NR-ER : 0.272
NR-ER-LBD : 0.012
NR-PPAR-gamma : 0.005
SR-ARE : 0.023
SR-ATAD5 : 0.003
SR-HSE : 0.005
SR-MMP : 0.543
SR-p53 : 0.008
Acute/Aquatic Toxicity Rule : 0
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 : 9.274
t1/2 : 0.023
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