Canonical Smiles : CC(C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)NC)C)C)NC
Inchi Key : AXGWYABSYNCIMX-YQAISADPSA-N
IUPAC : (1S,3R,6S,8R,11S,12S,15S,16R)-N,7,7,12,16-pentamethyl-15-[(1S)-1-(methylamino)ethyl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-amine
Pubchem ID : 12308833
Smiles : CNC(C)C1CCC2(C)C3CCC4C(C)(C)C(NC)CCC45CC35CCC12C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 386.37
Volume : 437.463
Density : 0.883
nHA : 2
nHD : 2
nRot : 3
nRing : 5
Max Ring : 18
nHet: 2
fChar : 0
nRig : 22
Flexibility : 0.136
Stereo Centers : 9
TPSA : 24.06
logS : -4.161
logP: 4.836
logD7.4 : 3.914
ABSORPTION
Caco-2 Permeability : -5.294
MDCK Permeability : 0.00000878859
Pgp-inhibitor : 0.025
Pgp-substrate : 0
HIA : 0.2
F20% : 0.002
F30% : 0.967
DISTRIBUTION
PPB : 0.705997
VD : 0.892
BBB Penetration : 0.196
Fu : 0.225684
METABOLISM
CYP 1A2 inhibitor : 0.013
CYP 1A2 substrate : 0.419
CYP 2C19 inhibitor : 0.051
CYP 2C19 substrate : 0.967
CYP 2C9 inhibitor : 0.065
CYP 2C9 substrate : 0.096
CYP 2D6 inhibitor : 0.651
CYP 2D6 substrate : 0.919
CYP 3A4 inhibitor : 0.599
CYP 3A4 substrate : 0.806
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MEDICINAL CHEMISTRY
QED : 0.657
SAscore : 5.58
Fsp : 1
MCE-18 : 129.231
NPscore : 2.979
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 : 0.11
H-HT : 0.286
DILI : 0.004
AMES Toxicity : 0.009
Rat Oral Acute Toxicity : 0.259
FDAMDD : 0.935
Skin Sensitization : 0.227
Carcinogencity : 0.019
Eye Corrosion : 0.003
Eye Irritation : 0.004
Respiratory Toxicity : 0.962
Bioconcentration Factor : 3.241
IGC50 : 4.946
LC50FM : 5.856
LC50DM : 6.461
NR-AR : 0.002
NR-AR-LBD: 0.003
NR-AhR : 0.002
NR-Aromatase : 0.003
NR-ER : 0.219
NR-ER-LBD : 0.01
NR-PPAR-gamma : 0.005
SR-ARE : 0.028
SR-ATAD5 : 0.003
SR-HSE : 0.014
SR-MMP : 0.647
SR-p53 : 0.004
Acute/Aquatic Toxicity Rule : 1
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 : 10.717
t1/2 : 0.018
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