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

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Chemoinformaics analysis of RUGOSIN-A


Physiochemical Properties
Molecular Weight 1106.77 nRot 9
Heavy Atom Molecular Weight 1072.5 nRig 56
Exact Molecular Weight 1106.11 nRing 8
Solubility: LogS -2.377 nHRing 2
Solubility: LogP 2.126 No. of Aliphatic Rings 2
Acid Count 1 No. of Aromatic Rings 6
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 113 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 79 No. of Aromatic Carbocycles 6
nHetero 31 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 1
No. of Carbon atom 48 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 36
No. of Oxygen atom 31 No. of Arom Bond 36
nHA 30 APOL 127.693
nHD 18 BPOL 51.469
Medicinal Chemistry Properties
QED 0.056
Synth 6.1
Natural Product Likeliness 1.051
NR-PPAR-gamma 0.055
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.042
Pgp-sub 0
HIA 1
CACO-2 -7.386
Distribution
MDCK 0.00000438
BBB 0
PPB 0.901352
VDSS 0.126
Metabolism
FU 0.72398
CYP1A2-inh 0.024
CYP1A2-sub 0.001
CYP2c19-inh 0.004
CYP2c19-sub 0.008
CYP2c9-inh 0.139
CYP2c9-sub 0.003
CYP2d6-inh 0
CYP2d6-sub 0.025
CYP3a4-inh 0.001
CYP3a4-sub 0
Excretion
CL 9.138
T12 0.984
Toxicity
hERG 0.01
Ames 0.032
ROA 0
SkinSen 0.96
Carcinogencity 0.007
EI 0.95
Respiratory 0
NR-Aromatase 0.205
Antiviral Prediction
Antiviral Yes
Prediction 0.70102
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A database of all the medicinal plants having PAN India presence.
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