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

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Chemoinformaics analysis of ROTUNDIFURAN


Physiochemical Properties
Molecular Weight 362.51 nRot 4
Heavy Atom Molecular Weight 328.238 nRig 17
Exact Molecular Weight 362.246 nRing 3
Solubility: LogS -5.169 nHRing 1
Solubility: LogP 4.475 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 60 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 26 No. of Aromatic Carbocycles 0
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 22 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 5
No. of Oxygen atom 4 No. of Arom Bond 5
nHA 4 APOL 62.619
nHD 1 BPOL 38.449
Medicinal Chemistry Properties
QED 0.786
Synth 4.41
Natural Product Likeliness 3.03
NR-PPAR-gamma 0.081
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.831
Pgp-sub 0
HIA 0.011
CACO-2 -4.699
Distribution
MDCK 0.0000198
BBB 0.583
PPB 0.970297
VDSS 2.245
Metabolism
FU 0.0451336
CYP1A2-inh 0.031
CYP1A2-sub 0.097
CYP2c19-inh 0.252
CYP2c19-sub 0.8
CYP2c9-inh 0.374
CYP2c9-sub 0.496
CYP2d6-inh 0.07
CYP2d6-sub 0.639
CYP3a4-inh 0.571
CYP3a4-sub 0.453
Excretion
CL 11.726
T12 0.112
Toxicity
hERG 0.044
Ames 0.022
ROA 0.916
SkinSen 0.097
Carcinogencity 0.565
EI 0.012
Respiratory 0.962
NR-Aromatase 0.502
Antiviral Prediction
Antiviral No
Prediction 0.513554
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A database of all the medicinal plants having PAN India presence.
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