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

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Chemoinformaics analysis of REPANDUSINIC ACID B


Physiochemical Properties
Molecular Weight 1138.77 nRot 10
Heavy Atom Molecular Weight 1104.49 nRig 57
Exact Molecular Weight 1138.1 nRing 8
Solubility: LogS -2.703 nHRing 3
Solubility: LogP 1.229 No. of Aliphatic Rings 3
Acid Count 3 No. of Aromatic Rings 5
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 115 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 81 No. of Aromatic Carbocycles 5
nHetero 33 No. of Aromatic Hetero Cycles 0
nBridge Head 2 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 30
No. of Oxygen atom 33 No. of Arom Bond 30
nHA 30 APOL 129.297
nHD 18 BPOL 53.205
Medicinal Chemistry Properties
QED 0.049
Synth 7.233
Natural Product Likeliness 1.269
NR-PPAR-gamma 0.012
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0
Pgp-sub 0.002
HIA 1
CACO-2 -7.219
Distribution
MDCK 0.00000246
BBB 0
PPB 0.852492
VDSS 0.318
Metabolism
FU 0.885397
CYP1A2-inh 0.002
CYP1A2-sub 0.001
CYP2c19-inh 0.003
CYP2c19-sub 0.007
CYP2c9-inh 0.135
CYP2c9-sub 0.004
CYP2d6-inh 0
CYP2d6-sub 0.018
CYP3a4-inh 0
CYP3a4-sub 0
Excretion
CL 3.509
T12 0.99
Toxicity
hERG 0
Ames 0.025
ROA 0
SkinSen 0.761
Carcinogencity 0.006
EI 0.882
Respiratory 0
NR-Aromatase 0.008
Antiviral Prediction
Antiviral Yes
Prediction 0.711542
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A database of all the medicinal plants having PAN India presence.
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