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

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Chemoinformaics analysis of Cyclotrichosantol


Physiochemical Properties
Molecular Weight 440.756 nRot 6
Heavy Atom Molecular Weight 388.34 nRig 23
Exact Molecular Weight 440.402 nRing 5
Solubility: LogS -6.972 nHRing 0
Solubility: LogP 7.237 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 84 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 87.2452
nHD 1 BPOL 52.1668
Medicinal Chemistry Properties
QED 0.411
Synth 5.675
Natural Product Likeliness 3.456
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.013
Pgp-sub 0
HIA 0.005
CACO-2 -4.935
Distribution
MDCK 0.00000997
BBB 0.511
PPB 1.001
VDSS 1.831
Metabolism
FU 0.015608
CYP1A2-inh 0.029
CYP1A2-sub 0.592
CYP2c19-inh 0.062
CYP2c19-sub 0.964
CYP2c9-inh 0.093
CYP2c9-sub 0.484
CYP2d6-inh 0.043
CYP2d6-sub 0.892
CYP3a4-inh 0.413
CYP3a4-sub 0.772
Excretion
CL 17.102
T12 0.009
Toxicity
hERG 0.342
Ames 0.048
ROA 0.125
SkinSen 0.625
Carcinogencity 0.037
EI 0.012
Respiratory 0.773
NR-Aromatase 0.359
Antiviral Prediction
Antiviral No
Prediction 0.692293
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A database of all the medicinal plants having PAN India presence.
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