OSADHI - Online Structural and Analytics based Database for Herbs of India

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Chemoinformaics analysis of SEYCHELLENE


Physiochemical Properties
Molecular Weight 204.357 nRot 0
Heavy Atom Molecular Weight 180.165 nRig 14
Exact Molecular Weight 204.188 nRing 4
Solubility: LogS -5.801 nHRing 0
Solubility: LogP 4.535 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 39 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 15 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 4
No. of Hydrogen atom 24 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 4
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 41.053
nHD 0 BPOL 24.077
Medicinal Chemistry Properties
QED 0.513
Synth 5.369
Natural Product Likeliness 3.152
NR-PPAR-gamma 0.014
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.001
Pgp-sub 0
HIA 0.003
CACO-2 -4.627
Distribution
MDCK 0.0000155
BBB 0.872
PPB 0.92892
VDSS 2.129
Metabolism
FU 0.0646768
CYP1A2-inh 0.24
CYP1A2-sub 0.785
CYP2c19-inh 0.309
CYP2c19-sub 0.955
CYP2c9-inh 0.278
CYP2c9-sub 0.508
CYP2d6-inh 0.022
CYP2d6-sub 0.859
CYP3a4-inh 0.585
CYP3a4-sub 0.673
Excretion
CL 15.016
T12 0.043
Toxicity
hERG 0.039
Ames 0.031
ROA 0.051
SkinSen 0.121
Carcinogencity 0.124
EI 0.222
Respiratory 0.951
NR-Aromatase 0.145
Antiviral Prediction
Antiviral Yes
Prediction 0.931264
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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