Canonical Smiles : Cc1Cc(C2Cccn(C2C1)C(=O)C)Cc3=Nc4=C(C=C3)C5Cc6C(Cc(Cc6=C4)C)N(C5)C
Inchi Key : Ppnvnolkvfgeni-Ahnfeqiisa-N
IUPAC : 1-[(4As,5R,7S,8Ar)-5-[[(1S,11R,13S,17R)-11,14-Dimethyl-6,14-Diazatetracyclo[7.6.2.02,7.013,17]Heptadeca-2(7),3,5,8-Tetraen-5-Yl]Methyl]-7-Methyl-3,4,4A,5,6,7,8,8A-Octahydro-2H-Quinolin-1-Yl]Ethanone
Pubchem ID : 101324819
Smiles : CC(=O)N1CCCC2C(Cc3ccc4c(n3)C=C3CC(C)CC5C3CC4CN5C)CC(C)CC21
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 461.34
Volume : 504.695
Density : 0.914
nHA : 4
nHD : 0
nRot : 3
nRing : 6
Max Ring : 15
nHet: 4
fChar : 0
nRig : 32
Flexibility : 0.094
Stereo Centers : 8
TPSA : 36.44
logS : -4.625
logP: 4.535
logD7.4 : 4.168
ABSORPTION
Caco-2 Permeability : -4.872
MDCK Permeability : 0.00000958153
Pgp-inhibitor : 0.999
Pgp-substrate : 0.001
HIA : 0.011
F20% : 0.002
F30% : 0.847
DISTRIBUTION
PPB : 0.923622
VD : 2.619
BBB Penetration : 0.776
Fu : 0.071721
METABOLISM
CYP 1A2 inhibitor : 0.019
CYP 1A2 substrate : 0.508
CYP 2C19 inhibitor : 0.17
CYP 2C19 substrate : 0.97
CYP 2C9 inhibitor : 0.171
CYP 2C9 substrate : 0.824
CYP 2D6 inhibitor : 0.876
CYP 2D6 substrate : 0.894
CYP 3A4 inhibitor : 0.897
CYP 3A4 substrate : 0.925
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MEDICINAL CHEMISTRY
QED : 0.581
SAscore : 5.709
Fsp : 0.733
MCE-18 : 120.577
NPscore : 1.052
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 : 0.838
H-HT : 0.955
DILI : 0.257
AMES Toxicity : 0.071
Rat Oral Acute Toxicity : 0.206
FDAMDD : 0.787
Skin Sensitization : 0.793
Carcinogencity : 0.043
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.896
Bioconcentration Factor : 2.842
IGC50 : 4.633
LC50FM : 4.928
LC50DM : 5.397
NR-AR : 0.001
NR-AR-LBD: 0.003
NR-AhR : 0.005
NR-Aromatase : 0.003
NR-ER : 0.559
NR-ER-LBD : 0.854
NR-PPAR-gamma : 0.012
SR-ARE : 0.49
SR-ATAD5 : 0.002
SR-HSE : 0.47
SR-MMP : 0.72
SR-p53 : 0.018
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 0
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 0
EXCRETION
CL : 9.496
t1/2 : 0.061
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