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Plant Name |
Plant List having: N,N-Dimethyl-L-Tryptophan | 1 | Begonia palmata |
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Details of : N,N-Dimethyl-L-Tryptophan
Canonical Smiles : CN([C@@H](CC1=CNC2=CC=CC=C12)C(=O)O)C
Inchi Key : SOSHNYKNINOSTB-LBPRGKRZSA-N
IUPAC :
Pubchem ID : Opsin
Smiles : CN(C)C(Cc1c[nH]c2ccccc12)C(=O)O
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 232.12
Volume : 242.683
Density : 0.956
nHA : 4
nHD : 2
nRot : 4
nRing : 2
Max Ring : 9
nHet: 4
fChar : 0
nRig : 11
Flexibility : 0.364
Stereo Centers : 1
TPSA : 56.33
logS : -1.726
logP: -0.264
logD7.4 : 0.964
ABSORPTION
Caco-2 Permeability : -5.536
MDCK Permeability : 0.00000560135
Pgp-inhibitor : 0
Pgp-substrate : 0.005
HIA : 0.008
F20% : 0.002
F30% : 0.003
DISTRIBUTION
PPB : 0.29322
VD : 1.37
BBB Penetration : 0.922
Fu : 0.74765
METABOLISM
CYP 1A2 inhibitor : 0.092
CYP 1A2 substrate : 0.823
CYP 2C19 inhibitor : 0.047
CYP 2C19 substrate : 0.361
CYP 2C9 inhibitor : 0.017
CYP 2C9 substrate : 0.863
CYP 2D6 inhibitor : 0.09
CYP 2D6 substrate : 0.89
CYP 3A4 inhibitor : 0.006
CYP 3A4 substrate : 0.114
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MEDICINAL CHEMISTRY
QED : 0.844
SAscore : 2.537
Fsp : 0.308
MCE-18 : 24
NPscore : 0.229
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.045
H-HT : 0.129
DILI : 0.577
AMES Toxicity : 0.005
Rat Oral Acute Toxicity : 0.914
FDAMDD : 0.092
Skin Sensitization : 0.169
Carcinogencity : 0.158
Eye Corrosion : 0.005
Eye Irritation : 0.124
Respiratory Toxicity : 0.285
Bioconcentration Factor : 0.112
IGC50 : 2.733
LC50FM : 3.338
LC50DM : 3.899
NR-AR : 0.004
NR-AR-LBD: 0.002
NR-AhR : 0.244
NR-Aromatase : 0.003
NR-ER : 0.25
NR-ER-LBD : 0.017
NR-PPAR-gamma : 0.004
SR-ARE : 0.035
SR-ATAD5 : 0.004
SR-HSE : 0.009
SR-MMP : 0.012
SR-p53 : 0.009
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 : 2
EXCRETION
CL : 12.764
t1/2 : 0.868
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