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

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Chemoinformaics analysis of 2-Methylenebornane


Physiochemical Properties
Molecular Weight 150.265 nRot 0
Heavy Atom Molecular Weight 132.121 nRig 9
Exact Molecular Weight 150.141 nRing 2
Solubility: LogS -4.258 nHRing 0
Solubility: LogP 3.831 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 29 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 11 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 2 No. Saturated Carbocycles 2
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 11 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 30.3723
nHD 0 BPOL 18.0577
Medicinal Chemistry Properties
QED 0.464
Synth 4.507
Natural Product Likeliness 2.093
NR-PPAR-gamma 0.009
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Rejected
Absorption
Pgp-inh 0.004
Pgp-sub 0
HIA 0.004
CACO-2 -4.498
Distribution
MDCK 0.000018
BBB 0.776
PPB 0.797868
VDSS 1.336
Metabolism
FU 0.332474
CYP1A2-inh 0.184
CYP1A2-sub 0.713
CYP2c19-inh 0.286
CYP2c19-sub 0.947
CYP2c9-inh 0.203
CYP2c9-sub 0.783
CYP2d6-inh 0.008
CYP2d6-sub 0.841
CYP3a4-inh 0.068
CYP3a4-sub 0.343
Excretion
CL 9.871
T12 0.106
Toxicity
hERG 0.011
Ames 0.008
ROA 0.038
SkinSen 0.085
Carcinogencity 0.307
EI 0.978
Respiratory 0.969
NR-Aromatase 0.03
Antiviral Prediction
Antiviral No
Prediction 0.812875
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