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

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Chemoinformaics analysis of Dihydrosuberenol


Physiochemical Properties
Molecular Weight 262.305 nRot 4
Heavy Atom Molecular Weight 244.161 nRig 12
Exact Molecular Weight 262.121 nRing 2
Solubility: LogS -3.07 nHRing 1
Solubility: LogP 2.219 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 37 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 1
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 10
No. of Oxygen atom 4 No. of Arom Bond 11
nHA 4 APOL 40.2603
nHD 1 BPOL 22.3977
Medicinal Chemistry Properties
QED 0.86
Synth 2.345
Natural Product Likeliness 1.019
NR-PPAR-gamma 0.008
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.081
Pgp-sub 0.064
HIA 0.006
CACO-2 -4.64
Distribution
MDCK 0.0000183
BBB 0.174
PPB 0.872266
VDSS 0.655
Metabolism
FU 0.143454
CYP1A2-inh 0.934
CYP1A2-sub 0.947
CYP2c19-inh 0.524
CYP2c19-sub 0.465
CYP2c9-inh 0.138
CYP2c9-sub 0.881
CYP2d6-inh 0.479
CYP2d6-sub 0.878
CYP3a4-inh 0.051
CYP3a4-sub 0.238
Excretion
CL 11.326
T12 0.65
Toxicity
hERG 0.062
Ames 0.03
ROA 0.088
SkinSen 0.118
Carcinogencity 0.392
EI 0.777
Respiratory 0.012
NR-Aromatase 0.12
Antiviral Prediction
Antiviral Yes
Prediction 0.595005
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A database of all the medicinal plants having PAN India presence.
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