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

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Chemoinformaics analysis of RETRORSINE


Physiochemical Properties
Molecular Weight 351.399 nRot 1
Heavy Atom Molecular Weight 326.199 nRig 22
Exact Molecular Weight 351.168 nRing 3
Solubility: LogS -1.644 nHRing 3
Solubility: LogP 1.18 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 1 No. of Aliphatic Carbocycles Rings 0
Atoms Count 50 No. of Aliphatic Hetero Cycles 3
No. of Heavy Atom 25 No. of Aromatic Carbocycles 0
nHetero 7 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 25 No. of Saturated Hetero Cycles 2
No. of Carbon atom 18 No. of Saturated Rings 2
No. of Nitrogen atom 1 No. of Arom Atom 0
No. of Oxygen atom 6 No. of Arom Bond 0
nHA 7 APOL 52.6418
nHD 2 BPOL 31.9982
Medicinal Chemistry Properties
QED 0.395
Synth 5.214
Natural Product Likeliness 2.984
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.004
Pgp-sub 0.002
HIA 0.514
CACO-2 -4.888
Distribution
MDCK 0.0000794
BBB 0.813
PPB 0.342698
VDSS 0.98
Metabolism
FU 0.671037
CYP1A2-inh 0.041
CYP1A2-sub 0.094
CYP2c19-inh 0.029
CYP2c19-sub 0.388
CYP2c9-inh 0.015
CYP2c9-sub 0.14
CYP2d6-inh 0.226
CYP2d6-sub 0.351
CYP3a4-inh 0.12
CYP3a4-sub 0.361
Excretion
CL 7.23
T12 0.576
Toxicity
hERG 0.017
Ames 0.02
ROA 0.845
SkinSen 0.087
Carcinogencity 0.96
EI 0.012
Respiratory 0.883
NR-Aromatase 0.033
Antiviral Prediction
Antiviral Yes
Prediction 0.728919
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A database of all the medicinal plants having PAN India presence.
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