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

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Chemoinformaics analysis of 13-EPI-MANOOL


Physiochemical Properties
Molecular Weight 290.491 nRot 4
Heavy Atom Molecular Weight 256.219 nRig 13
Exact Molecular Weight 290.261 nRing 2
Solubility: LogS -5.62 nHRing 0
Solubility: LogP 5.255 No. of Aliphatic Rings 2
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 2
Atoms Count 55 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 21 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 2
No. of Hydrogen atom 34 No. of Saturated Hetero Cycles 0
No. of Carbon atom 20 No. of Saturated Rings 2
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 56.873
nHD 1 BPOL 34.109
Medicinal Chemistry Properties
QED 0.678
Synth 4.258
Natural Product Likeliness 3.233
NR-PPAR-gamma 0.007
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.776
Pgp-sub 0
HIA 0.005
CACO-2 -4.629
Distribution
MDCK 0.0000119
BBB 0.721
PPB 0.918924
VDSS 1.13
Metabolism
FU 0.0608802
CYP1A2-inh 0.079
CYP1A2-sub 0.47
CYP2c19-inh 0.302
CYP2c19-sub 0.916
CYP2c9-inh 0.392
CYP2c9-sub 0.619
CYP2d6-inh 0.054
CYP2d6-sub 0.834
CYP3a4-inh 0.895
CYP3a4-sub 0.391
Excretion
CL 6.252
T12 0.049
Toxicity
hERG 0.007
Ames 0.012
ROA 0.062
SkinSen 0.059
Carcinogencity 0.024
EI 0.78
Respiratory 0.613
NR-Aromatase 0.196
Antiviral Prediction
Antiviral No
Prediction 0.708487
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