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

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Chemoinformaics analysis of NOROXOAGAROFURAN


Physiochemical Properties
Molecular Weight 222.328 nRot 0
Heavy Atom Molecular Weight 200.152 nRig 15
Exact Molecular Weight 222.162 nRing 3
Solubility: LogS -3.523 nHRing 1
Solubility: LogP 3.247 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 38 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 22 No. of Saturated Hetero Cycles 1
No. of Carbon atom 14 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 2 No. of Arom Bond 0
nHA 2 APOL 39.6534
nHD 0 BPOL 24.6746
Medicinal Chemistry Properties
QED 0.629
Synth 5.335
Natural Product Likeliness 3.02
NR-PPAR-gamma 0.186
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.091
Pgp-sub 0
HIA 0.004
CACO-2 -4.664
Distribution
MDCK 0.0000197
BBB 0.901
PPB 0.881295
VDSS 1.397
Metabolism
FU 0.0905643
CYP1A2-inh 0.036
CYP1A2-sub 0.9
CYP2c19-inh 0.196
CYP2c19-sub 0.941
CYP2c9-inh 0.242
CYP2c9-sub 0.339
CYP2d6-inh 0.008
CYP2d6-sub 0.528
CYP3a4-inh 0.201
CYP3a4-sub 0.886
Excretion
CL 10.164
T12 0.658
Toxicity
hERG 0.012
Ames 0.059
ROA 0.222
SkinSen 0.046
Carcinogencity 0.785
EI 0.414
Respiratory 0.751
NR-Aromatase 0.798
Antiviral Prediction
Antiviral Yes
Prediction 0.906345
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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