Canonical Smiles : Cc(C1Ccc2C1(Ccc3C2Cc=C4C3(Ccc(C4)N(C)C)C)C)N(C)C
Inchi Key : Ytniupzrmqlhnv-Xsiuszodsa-N
IUPAC : (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(Dimethylamino)Ethyl]-N,N,10,13-Tetramethyl-2,3,4,7,8,9,11,12,14,15,16,17-Dodecahydro-1H-Cyclopenta[A]Phenanthren-3-Amine
Pubchem ID : 442979
Smiles : CC(C1CCC2C3CC=C4CC(N(C)C)CCC4(C)C3CCC21C)N(C)C
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 372.35
Volume : 426.087
Density : 0.874
nHA : 2
nHD : 0
nRot : 3
nRing : 4
Max Ring : 17
nHet: 2
fChar : 0
nRig : 20
Flexibility : 0.15
Stereo Centers : 8
TPSA : 6.48
logS : -5.044
logP: 5.407
logD7.4 : 4.257
ABSORPTION
Caco-2 Permeability : -4.905
MDCK Permeability : 0.00000709127
Pgp-inhibitor : 0.685
Pgp-substrate : 0.001
HIA : 0.005
F20% : 0.005
F30% : 0.012
DISTRIBUTION
PPB : 0.69031
VD : 2.562
BBB Penetration : 0.339
Fu : 0.362746
METABOLISM
CYP 1A2 inhibitor : 0.027
CYP 1A2 substrate : 0.43
CYP 2C19 inhibitor : 0.03
CYP 2C19 substrate : 0.995
CYP 2C9 inhibitor : 0.055
CYP 2C9 substrate : 0.084
CYP 2D6 inhibitor : 0.916
CYP 2D6 substrate : 0.948
CYP 3A4 inhibitor : 0.043
CYP 3A4 substrate : 0.917
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MEDICINAL CHEMISTRY
QED : 0.608
SAscore : 4.399
Fsp : 0.92
MCE-18 : 70.875
NPscore : 2.317
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 : 0.074
H-HT : 0.269
DILI : 0.164
AMES Toxicity : 0.019
Rat Oral Acute Toxicity : 0.162
FDAMDD : 0.883
Skin Sensitization : 0.021
Carcinogencity : 0.216
Eye Corrosion : 0.003
Eye Irritation : 0.007
Respiratory Toxicity : 0.981
Bioconcentration Factor : 3.176
IGC50 : 4.386
LC50FM : 4.517
LC50DM : 5.769
NR-AR : 0
NR-AR-LBD: 0.001
NR-AhR : 0
NR-Aromatase : 0.002
NR-ER : 0.505
NR-ER-LBD : 0.878
NR-PPAR-gamma : 0.006
SR-ARE : 0.14
SR-ATAD5 : 0.001
SR-HSE : 0.002
SR-MMP : 0.619
SR-p53 : 0.016
Acute/Aquatic Toxicity Rule : 1
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 : 20.62
t1/2 : 0.022
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