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

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Chemoinformaics analysis of CRYPTOCARYALACTONE


Physiochemical Properties
Molecular Weight 286.327 nRot 5
Heavy Atom Molecular Weight 268.183 nRig 15
Exact Molecular Weight 286.121 nRing 2
Solubility: LogS -2.734 nHRing 1
Solubility: LogP 2.767 No. of Aliphatic Rings 1
Acid Count 0 No. of Aromatic Rings 1
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 39 No. of Aliphatic Hetero Cycles 1
No. of Heavy Atom 21 No. of Aromatic Carbocycles 1
nHetero 4 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 18 No. of Saturated Hetero Cycles 0
No. of Carbon atom 17 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 6
No. of Oxygen atom 4 No. of Arom Bond 6
nHA 4 APOL 43.6003
nHD 0 BPOL 23.2657
Medicinal Chemistry Properties
QED 0.617
Synth 3.658
Natural Product Likeliness 1.806
NR-PPAR-gamma 0.646
Drug Likeliness
Lipinski Accepted
Pfizer Accepted
GSK Accepted
Golden Triangle Accepted
Absorption
Pgp-inh 0.008
Pgp-sub 0
HIA 0.074
CACO-2 -4.612
Distribution
MDCK 0.0000204
BBB 0.989
PPB 0.939499
VDSS 1.976
Metabolism
FU 0.0746767
CYP1A2-inh 0.465
CYP1A2-sub 0.061
CYP2c19-inh 0.114
CYP2c19-sub 0.137
CYP2c9-inh 0.252
CYP2c9-sub 0.57
CYP2d6-inh 0.008
CYP2d6-sub 0.26
CYP3a4-inh 0.356
CYP3a4-sub 0.32
Excretion
CL 9.009
T12 0.877
Toxicity
hERG 0.024
Ames 0.651
ROA 0.046
SkinSen 0.93
Carcinogencity 0.751
EI 0.05
Respiratory 0.101
NR-Aromatase 0.012
Antiviral Prediction
Antiviral Yes
Prediction 0.726981
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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