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

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Chemoinformaics analysis of ent-Rosadiene


Physiochemical Properties
Molecular Weight 258.449 nRot 1
Heavy Atom Molecular Weight 228.209 nRig 17
Exact Molecular Weight 258.235 nRing 3
Solubility: LogS -6.512 nHRing 0
Solubility: LogP 6.965 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 49 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 19 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 30 No. of Saturated Hetero Cycles 0
No. of Carbon atom 19 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 51.7338
nHD 0 BPOL 30.0962
Medicinal Chemistry Properties
QED 0.525
Synth 4.479
Natural Product Likeliness 3.006
NR-PPAR-gamma 0.011
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.531
Pgp-sub 0
HIA 0.003
CACO-2 -4.556
Distribution
MDCK 0.0000152
BBB 0.072
PPB 0.964953
VDSS 2.659
Metabolism
FU 0.0327622
CYP1A2-inh 0.325
CYP1A2-sub 0.498
CYP2c19-inh 0.459
CYP2c19-sub 0.937
CYP2c9-inh 0.435
CYP2c9-sub 0.493
CYP2d6-inh 0.852
CYP2d6-sub 0.494
CYP3a4-inh 0.966
CYP3a4-sub 0.469
Excretion
CL 3.69
T12 0.04
Toxicity
hERG 0.058
Ames 0.012
ROA 0.135
SkinSen 0.87
Carcinogencity 0.524
EI 0.775
Respiratory 0.869
NR-Aromatase 0.467
Antiviral Prediction
Antiviral No
Prediction 0.52092
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A database of all the medicinal plants having PAN India presence.
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