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

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Chemoinformaics analysis of Rhodiolgidin


Physiochemical Properties
Molecular Weight 626.52 nRot 6
Heavy Atom Molecular Weight 596.28 nRig 30
Exact Molecular Weight 626.148 nRing 5
Solubility: LogS -3.953 nHRing 3
Solubility: LogP -0.31 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 74 No. of Aliphatic Hetero Cycles 2
No. of Heavy Atom 44 No. of Aromatic Carbocycles 2
nHetero 17 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 2
No. of Carbon atom 27 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 16
No. of Oxygen atom 17 No. of Arom Bond 17
nHA 17 APOL 78.7278
nHD 11 BPOL 39.6442
Medicinal Chemistry Properties
QED 0.128
Synth 4.905
Natural Product Likeliness 2.008
NR-PPAR-gamma 0.168
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.011
Pgp-sub 0.994
HIA 0.837
CACO-2 -6.615
Distribution
MDCK 0.00004
BBB 0.035
PPB 0.821572
VDSS 0.703
Metabolism
FU 0.190175
CYP1A2-inh 0.07
CYP1A2-sub 0.022
CYP2c19-inh 0.014
CYP2c19-sub 0.05
CYP2c9-inh 0.004
CYP2c9-sub 0.072
CYP2d6-inh 0.009
CYP2d6-sub 0.113
CYP3a4-inh 0.014
CYP3a4-sub 0.001
Excretion
CL 1.341
T12 0.737
Toxicity
hERG 0.206
Ames 0.877
ROA 0.023
SkinSen 0.806
Carcinogencity 0.034
EI 0.105
Respiratory 0.015
NR-Aromatase 0.645
Antiviral Prediction
Antiviral Yes
Prediction 0.779354
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