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

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Chemoinformaics analysis of Cyclolaudenol


Physiochemical Properties
Molecular Weight 440.756 nRot 5
Heavy Atom Molecular Weight 388.34 nRig 24
Exact Molecular Weight 440.402 nRing 5
Solubility: LogS -3.066 nHRing 0
Solubility: LogP 2.442 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 84 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 32 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 31 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 87.2452
nHD 1 BPOL 52.1668
Medicinal Chemistry Properties
QED 0.361
Synth 5.465
Natural Product Likeliness 1.894
NR-PPAR-gamma 0.066
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.006
Pgp-sub 0.004
HIA 0.028
CACO-2 -4.989
Distribution
MDCK 0.0000744
BBB 0.665
PPB 0.402914
VDSS 1.656
Metabolism
FU 0.5485
CYP1A2-inh 0.011
CYP1A2-sub 0.067
CYP2c19-inh 0.023
CYP2c19-sub 0.361
CYP2c9-inh 0.013
CYP2c9-sub 0.103
CYP2d6-inh 0.048
CYP2d6-sub 0.252
CYP3a4-inh 0.123
CYP3a4-sub 0.438
Excretion
CL 7.121
T12 0.152
Toxicity
hERG 0.009
Ames 0.019
ROA 0.904
SkinSen 0.042
Carcinogencity 0.962
EI 0.01
Respiratory 0.68
NR-Aromatase 0.062
Antiviral Prediction
Antiviral No
Prediction 0.705241
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A database of all the medicinal plants having PAN India presence.
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