Chemoinformaics analysis of CARYOLANE-1,9-BETA-DIOL


Molecular Weight 238.371 nRot 0
Heavy Atom Molecular Weight 212.163 nRig 14
Exact Molecular Weight 238.193 nRing 3
Solubility: LogS -3.504 nHRing 0
Solubility: LogP 3.008 No. of Aliphatic Rings 3
Acid Count 0 No. of Aromatic Rings 0
Base Count 0 No. of Aliphatic Carbocycles Rings 3
Atoms Count 43 No. of Aliphatic Hetero Cycles 0
No. of Heavy Atom 17 No. of Aromatic Carbocycles 0
nHetero 2 No. of Aromatic Hetero Cycles 0
nBridge Head 2 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 2 No. of Arom Bond 0
nHA 2 APOL 43.9906
nHD 2 BPOL 26.0834
QED 0.681
Synth 5.127
Natural Product Likeliness 3.137
NR-PPAR-gamma 0.039
Lipinski Accepted
Pfizer Rejected
GSK Accepted
Golden Triangle Accepted
Pgp-inh 0.013
Pgp-sub 0.001
HIA 0.008
CACO-2 -4.728
MDCK 0.0000224
BBB 0.834
PPB 0.805898
VDSS 1.189
FU 0.28298
CYP1A2-inh 0.027
CYP1A2-sub 0.366
CYP2c19-inh 0.039
CYP2c19-sub 0.852
CYP2c9-inh 0.104
CYP2c9-sub 0.788
CYP2d6-inh 0.01
CYP2d6-sub 0.624
CYP3a4-inh 0.179
CYP3a4-sub 0.162
CL 14.674
T12 0.151
hERG 0.026
Ames 0.031
ROA 0.05
SkinSen 0.622
Carcinogencity 0.039
EI 0.046
Respiratory 0.498
NR-Aromatase 0.113
Antiviral Yes
Prediction 0.884513