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

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Chemoinformaics analysis of Isointermedeol


Physiochemical Properties
Molecular Weight 222.372 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 24
Exact Molecular Weight 222.198 nRing 2
Solubility: LogS -8.121 nHRing 0
Solubility: LogP 6.167 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 43.1886
nHD 1 BPOL 26.0834
Medicinal Chemistry Properties
QED 0.243
Synth 1.486
Natural Product Likeliness 0.042
NR-PPAR-gamma 0.981
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.055
Pgp-sub 0.755
HIA 0.121
CACO-2 -4.854
Distribution
MDCK 0.000016
BBB 0.673
PPB 0.951773
VDSS 1.525
Metabolism
FU 0.00475498
CYP1A2-inh 0.993
CYP1A2-sub 0.199
CYP2c19-inh 0.761
CYP2c19-sub 0.064
CYP2c9-inh 0.487
CYP2c9-sub 0.925
CYP2d6-inh 0.578
CYP2d6-sub 0.926
CYP3a4-inh 0.354
CYP3a4-sub 0.098
Excretion
CL 5.126
T12 0.094
Toxicity
hERG 0.134
Ames 0.837
ROA 0.092
SkinSen 0.972
Carcinogencity 0.914
EI 0.995
Respiratory 0.896
NR-Aromatase 0.104
Antiviral Prediction
Antiviral Yes
Prediction 0.860048
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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