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

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Chemoinformaics analysis of Rhodalidin


Physiochemical Properties
Molecular Weight 596.494 nRot 6
Heavy Atom Molecular Weight 568.27 nRig 30
Exact Molecular Weight 596.138 nRing 5
Solubility: LogS -4.334 nHRing 3
Solubility: LogP -0.496 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 70 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 42 No. of Aromatic Carbocycles 2
nHetero 16 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 2
No. of Carbon atom 26 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 16 No. of Arom Bond 17
nHA 16 APOL 74.9222
nHD 10 BPOL 37.6378
Medicinal Chemistry Properties
QED 0.142
Synth 4.738
Natural Product Likeliness 1.934
NR-PPAR-gamma 0.14
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.015
Pgp-sub 0.99
HIA 0.763
CACO-2 -6.467
Distribution
MDCK 0.0000212
BBB 0.06
PPB 0.809696
VDSS 0.705
Metabolism
FU 0.170201
CYP1A2-inh 0.071
CYP1A2-sub 0.02
CYP2c19-inh 0.014
CYP2c19-sub 0.053
CYP2c9-inh 0.003
CYP2c9-sub 0.106
CYP2d6-inh 0.027
CYP2d6-sub 0.121
CYP3a4-inh 0.012
CYP3a4-sub 0.003
Excretion
CL 1.278
T12 0.77
Toxicity
hERG 0.306
Ames 0.853
ROA 0.053
SkinSen 0.69
Carcinogencity 0.048
EI 0.042
Respiratory 0.01
NR-Aromatase 0.688
Antiviral Prediction
Antiviral Yes
Prediction 0.767586
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