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

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Chemoinformaics analysis of ORTHOSIPHOL A


Physiochemical Properties
Molecular Weight 676.759 nRot 7
Heavy Atom Molecular Weight 632.407 nRig 34
Exact Molecular Weight 676.288 nRing 5
Solubility: LogS -4.474 nHRing 0
Solubility: LogP 4.252 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 2
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 93 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 49 No. of Aromatic Carbocycles 2
nHetero 11 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 44 No. of Saturated Hetero Cycles 0
No. of Carbon atom 38 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 12
No. of Oxygen atom 11 No. of Arom Bond 12
nHA 11 APOL 101.621
nHD 2 BPOL 55.4251
Medicinal Chemistry Properties
QED 0.245
Synth 5.15
Natural Product Likeliness 2.239
NR-PPAR-gamma 0.135
Drug Likeliness
Lipinski Rejected
Pfizer Accepted
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 1
Pgp-sub 0.004
HIA 0.348
CACO-2 -5.096
Distribution
MDCK 0.0000275
BBB 0.735
PPB 0.928789
VDSS 1.832
Metabolism
FU 0.0703542
CYP1A2-inh 0.005
CYP1A2-sub 0.076
CYP2c19-inh 0.042
CYP2c19-sub 0.325
CYP2c9-inh 0.39
CYP2c9-sub 0.461
CYP2d6-inh 0.491
CYP2d6-sub 0.085
CYP3a4-inh 0.826
CYP3a4-sub 0.697
Excretion
CL 4.663
T12 0.038
Toxicity
hERG 0.003
Ames 0.013
ROA 0.69
SkinSen 0.017
Carcinogencity 0.013
EI 0.011
Respiratory 0.274
NR-Aromatase 0.045
Antiviral Prediction
Antiviral Yes
Prediction 0.941571
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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