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

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Chemoinformaics analysis of ent-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 -5.975 nHRing 0
Solubility: LogP 5.128 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 Rejected
Absorption
Pgp-inh 0.584
Pgp-sub 0
HIA 0.003
CACO-2 -4.681
Distribution
MDCK 0.000016
BBB 0.087
PPB 0.939946
VDSS 1.122
Metabolism
FU 0.0599875
CYP1A2-inh 0.126
CYP1A2-sub 0.62
CYP2c19-inh 0.355
CYP2c19-sub 0.911
CYP2c9-inh 0.356
CYP2c9-sub 0.839
CYP2d6-inh 0.082
CYP2d6-sub 0.883
CYP3a4-inh 0.852
CYP3a4-sub 0.319
Excretion
CL 2.799
T12 0.17
Toxicity
hERG 0.006
Ames 0.004
ROA 0.015
SkinSen 0.219
Carcinogencity 0.015
EI 0.962
Respiratory 0.058
NR-Aromatase 0.059
Antiviral Prediction
Antiviral No
Prediction 0.708487
OSADHI

A database of all the medicinal plants having PAN India presence.
Hosted at CSIR-North East Institute of Science and Technology, Jorhat

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