Canonical Smiles : C1Cc2C(Cc(O2)(Cn3C=Nc4=Cc=Cc=C4C3=O)O)Nc1
Inchi Key : Ylylcqrqsrdsqr-Adtlfghvsa-N
IUPAC : 3-[[(3As,7As)-2-Hydroxy-3A,4,5,6,7,7A-Hexahydro-3H-Furo[3,2-B]Pyridin-2-Yl]Methyl]Quinazolin-4-One
Pubchem ID : 9851693
Smiles : O=c1c2ccccc2ncn1CC1(O)CC2NCCCC2O1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 301.14
Volume : 297.245
Density : 1.013
nHA : 6
nHD : 2
nRot : 2
nRing : 4
Max Ring : 10
nHet: 6
fChar : 0
nRig : 22
Flexibility : 0.091
Stereo Centers : 3
TPSA : 76.38
logS : -1.086
logP: 0.494
logD7.4 : 0.618
ABSORPTION
Caco-2 Permeability : -5.049
MDCK Permeability : 0.0000126171
Pgp-inhibitor : 0
Pgp-substrate : 0.514
HIA : 0.639
F20% : 0.207
F30% : 0.772
DISTRIBUTION
PPB : 0.193136
VD : 3.571
BBB Penetration : 0.801
Fu : 0.790886
METABOLISM
CYP 1A2 inhibitor : 0.037
CYP 1A2 substrate : 0.236
CYP 2C19 inhibitor : 0.052
CYP 2C19 substrate : 0.756
CYP 2C9 inhibitor : 0.009
CYP 2C9 substrate : 0.185
CYP 2D6 inhibitor : 0.008
CYP 2D6 substrate : 0.402
CYP 3A4 inhibitor : 0.032
CYP 3A4 substrate : 0.47
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MEDICINAL CHEMISTRY
QED : 0.851
SAscore : 3.873
Fsp : 0.5
MCE-18 : 75.25
NPscore : 0.507
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 0
ALARM NMR Rule : 0
BMS Rule : 0
Chelator Rule : 0
TOXICOLOGY
hERG Blockers : 0.092
H-HT : 0.79
DILI : 0.49
AMES Toxicity : 0.158
Rat Oral Acute Toxicity : 0.415
FDAMDD : 0.375
Skin Sensitization : 0.742
Carcinogencity : 0.816
Eye Corrosion : 0.003
Eye Irritation : 0.015
Respiratory Toxicity : 0.533
Bioconcentration Factor : 0.464
IGC50 : 2.101
LC50FM : 2.356
LC50DM : 4.01
NR-AR : 0.003
NR-AR-LBD: 0.003
NR-AhR : 0.447
NR-Aromatase : 0.865
NR-ER : 0.078
NR-ER-LBD : 0.002
NR-PPAR-gamma : 0.003
SR-ARE : 0.14
SR-ATAD5 : 0.695
SR-HSE : 0.542
SR-MMP : 0.067
SR-p53 : 0.883
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 1
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 1
EXCRETION
CL : 12.457
t1/2 : 0.385
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