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

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Chemoinformaics analysis of (-)-Isolongifolol


Physiochemical Properties
Molecular Weight 222.372 nRot 1
Heavy Atom Molecular Weight 196.164 nRig 13
Exact Molecular Weight 222.198 nRing 3
Solubility: LogS -4.735 nHRing 0
Solubility: LogP 4.955 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 42 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 16 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 4 No. Saturated Carbocycles 3
No. of Hydrogen atom 26 No. of Saturated Hetero Cycles 0
No. of Carbon atom 15 No. of Saturated Rings 3
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 1 No. of Arom Bond 0
nHA 1 APOL 43.1886
nHD 1 BPOL 26.0834
Medicinal Chemistry Properties
QED 0.72
Synth 5.248
Natural Product Likeliness 2.744
NR-PPAR-gamma 0.002
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Accepted
Absorption
Pgp-inh 0.021
Pgp-sub 0.001
HIA 0.003
CACO-2 -4.465
Distribution
MDCK 0.000015
BBB 0.509
PPB 0.916262
VDSS 1.28
Metabolism
FU 0.0680498
CYP1A2-inh 0.458
CYP1A2-sub 0.556
CYP2c19-inh 0.193
CYP2c19-sub 0.828
CYP2c9-inh 0.284
CYP2c9-sub 0.584
CYP2d6-inh 0.016
CYP2d6-sub 0.585
CYP3a4-inh 0.139
CYP3a4-sub 0.28
Excretion
CL 8.517
T12 0.222
Toxicity
hERG 0.146
Ames 0.007
ROA 0.327
SkinSen 0.925
Carcinogencity 0.12
EI 0.959
Respiratory 0.967
NR-Aromatase 0.037
Antiviral Prediction
Antiviral Yes
Prediction 0.883539
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