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

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Chemoinformaics analysis of PHENANTHRENE


Physiochemical Properties
Molecular Weight 178.234 nRot 0
Heavy Atom Molecular Weight 168.154 nRig 16
Exact Molecular Weight 178.078 nRing 3
Solubility: LogS -5.966 nHRing 0
Solubility: LogP 4.48 No. of Aliphatic Rings 0
Acid Count 0 No. of Aromatic Rings 3
Base Count 0 No. of Aliphatic Carbocycles Rings 0
Atoms Count 24 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 14 No. of Aromatic Carbocycles 3
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 0
No. of Hydrogen atom 10 No. of Saturated Hetero Cycles 0
No. of Carbon atom 14 No. of Saturated Rings 0
No. of Nitrogen atom 0 No. of Arom Atom 14
No. of Oxygen atom 0 No. of Arom Bond 16
nHA 0 APOL 30.0479
nHD 0 BPOL 10.0321
Medicinal Chemistry Properties
QED 0.456
Synth 1.197
Natural Product Likeliness -0.215
NR-PPAR-gamma 0.01
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.011
Pgp-sub 0.321
HIA 0.005
CACO-2 -4.437
Distribution
MDCK 0.0000188
BBB 0.628
PPB 0.97551
VDSS 1.112
Metabolism
FU 0.0140314
CYP1A2-inh 0.988
CYP1A2-sub 0.234
CYP2c19-inh 0.722
CYP2c19-sub 0.152
CYP2c9-inh 0.444
CYP2c9-sub 0.865
CYP2d6-inh 0.506
CYP2d6-sub 0.899
CYP3a4-inh 0.152
CYP3a4-sub 0.195
Excretion
CL 8.472
T12 0.147
Toxicity
hERG 0.097
Ames 0.857
ROA 0.102
SkinSen 0.941
Carcinogencity 0.86
EI 0.996
Respiratory 0.671
NR-Aromatase 0.05
Antiviral Prediction
Antiviral Yes
Prediction 0.675061
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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