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

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Chemoinformaics analysis of Longifolol


Physiochemical Properties
Molecular Weight 222.372 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 222.198 nRing 3
Solubility: LogS -5.324 nHRing 0
Solubility: LogP 4.328 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
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 4 No. Saturated Carbocycles 3
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 3
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 0.72
Synth 5.248
Natural Product Likeliness 2.744
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0
HIA 0.004
CACO-2 -4.601
Distribution
MDCK 0.000013
BBB 0.766
PPB 0.93617
VDSS 1.48
Metabolism
FU 0.075101
CYP1A2-inh 0.229
CYP1A2-sub 0.727
CYP2c19-inh 0.125
CYP2c19-sub 0.888
CYP2c9-inh 0.327
CYP2c9-sub 0.677
CYP2d6-inh 0.009
CYP2d6-sub 0.679
CYP3a4-inh 0.077
CYP3a4-sub 0.284
Excretion
CL 14.376
T12 0.12
Toxicity
hERG 0.027
Ames 0.024
ROA 0.17
SkinSen 0.431
Carcinogencity 0.033
EI 0.039
Respiratory 0.851
NR-Aromatase 0.01
Antiviral Prediction
Antiviral Yes
Prediction 0.883539
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A database of all the medicinal plants having PAN India presence.
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