Chemoinformaics analysis of 24BETA-METHYL-25-DEHYDROLOPHENOL


Molecular Weight 412.702 nRot 5
Heavy Atom Molecular Weight 364.318 nRig 21
Exact Molecular Weight 412.371 nRing 4
Solubility: LogS -6.995 nHRing 0
Solubility: LogP 7.083 No. of Aliphatic Rings 4
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 4
Atoms Count 78 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 30 No. of Aromatic Carbocycles 0
nHetero 1 No. of Aromatic Hetero Cycles 0
nBridge Head 0 No. Saturated Carbocycles 3
No. of Hydrogen atom 48 No. of Saturated Hetero Cycles 0
No. of Carbon atom 29 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 81.2381
nHD 1 BPOL 48.1539
QED 0.457
Synth 4.779
Natural Product Likeliness 3.104
NR-PPAR-gamma 0.004
Lipinski Accepted
Pfizer Rejected
GSK Rejected
Golden Triangle Rejected
Pgp-inh 0.21
Pgp-sub 0
HIA 0.015
CACO-2 -4.699
MDCK 0.00000616
BBB 0.921
PPB 0.985
VDSS 2.578
FU 0.0137954
CYP1A2-inh 0.092
CYP1A2-sub 0.568
CYP2c19-inh 0.063
CYP2c19-sub 0.918
CYP2c9-inh 0.119
CYP2c9-sub 0.379
CYP2d6-inh 0.01
CYP2d6-sub 0.899
CYP3a4-inh 0.286
CYP3a4-sub 0.524
CL 16.758
T12 0.008
hERG 0.017
Ames 0.027
ROA 0.143
SkinSen 0.019
Carcinogencity 0.035
EI 0.009
Respiratory 0.767
NR-Aromatase 0.008
Antiviral No
Prediction 0.689538