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

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Chemoinformaics analysis of Nellionol


Physiochemical Properties
Molecular Weight 348.439 nRot 2
Heavy Atom Molecular Weight 320.215 nRig 17
Exact Molecular Weight 348.194 nRing 3
Solubility: LogS -3.301 nHRing 0
Solubility: LogP 2.402 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 53 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 25 No. of Aromatic Carbocycles 1
nHetero 5 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 1
No. of Hydrogen atom 28 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 1
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 5 No. of Arom Bond 6
nHA 5 APOL 56.0802
nHD 4 BPOL 28.9578
Medicinal Chemistry Properties
QED 0.487
Synth 4.717
Natural Product Likeliness 2.669
NR-PPAR-gamma 0.975
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.003
Pgp-sub 0.445
HIA 0.021
CACO-2 -4.825
Distribution
MDCK 0.0000127
BBB 0.227
PPB 0.699795
VDSS 1.647
Metabolism
FU 0.116703
CYP1A2-inh 0.018
CYP1A2-sub 0.57
CYP2c19-inh 0.013
CYP2c19-sub 0.713
CYP2c9-inh 0.012
CYP2c9-sub 0.776
CYP2d6-inh 0.009
CYP2d6-sub 0.175
CYP3a4-inh 0.058
CYP3a4-sub 0.227
Excretion
CL 10.342
T12 0.333
Toxicity
hERG 0.01
Ames 0.158
ROA 0.129
SkinSen 0.883
Carcinogencity 0.03
EI 0.106
Respiratory 0.821
NR-Aromatase 0.938
Antiviral Prediction
Antiviral No
Prediction 0.686456
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