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

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Chemoinformaics analysis of Friedelane


Physiochemical Properties
Molecular Weight 412.746 nRot 0
Heavy Atom Molecular Weight 360.33 nRig 26
Exact Molecular Weight 412.407 nRing 5
Solubility: LogS -7.53 nHRing 0
Solubility: LogP 8.501 No. of Aliphatic Rings 5
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 5
Atoms Count 82 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 0 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 5
No. of Hydrogen atom 52 No. of Saturated Hetero Cycles 0
No. of Carbon atom 30 No. of Saturated Rings 5
No. of Nitrogen atom 0 No. of Arom Atom 0
No. of Oxygen atom 0 No. of Arom Bond 0
nHA 0 APOL 84.7732
nHD 0 BPOL 52.1668
Medicinal Chemistry Properties
QED 0.372
Synth 4.631
Natural Product Likeliness 2.429
NR-PPAR-gamma 0.032
Drug Likeliness
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Absorption
Pgp-inh 0.015
Pgp-sub 0
HIA 0.063
CACO-2 -5.067
Distribution
MDCK 0.00000578
BBB 0.086
PPB 0.957994
VDSS 1.609
Metabolism
FU 0.0203645
CYP1A2-inh 0.038
CYP1A2-sub 0.256
CYP2c19-inh 0.063
CYP2c19-sub 0.965
CYP2c9-inh 0.087
CYP2c9-sub 0.403
CYP2d6-inh 0.284
CYP2d6-sub 0.494
CYP3a4-inh 0.365
CYP3a4-sub 0.543
Excretion
CL 6.403
T12 0.03
Toxicity
hERG 0.939
Ames 0.003
ROA 0.058
SkinSen 0.957
Carcinogencity 0.027
EI 0.853
Respiratory 0.335
NR-Aromatase 0.175
Antiviral Prediction
Antiviral No
Prediction 0.615711
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