(S)-4,11-Diethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione

Introduction

CAS No. :	78287-27-1	MDL No. :	MFCD06657922
Formula :	C22H20N2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	MYQKIWCVEPUPIL-QFIPXVFZSA-N
M.W :	376.41	Pubchem ID :	127584
Synonyms :	SN-22	Chemical Name :	(S)-4,11-Diethyl-4-hydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.32
Num. rotatable bonds :	2
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	105.09
TPSA :	81.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	2.54
Log Po/w (WLOGP) :	2.38
Log Po/w (MLOGP) :	2.08
Log Po/w (SILICOS-IT) :	4.19
Consensus Log Po/w :	2.8

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.06
Solubility :	0.0324 mg/ml ; 0.0000861 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.9
Solubility :	0.0477 mg/ml ; 0.000127 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-6.6
Solubility :	0.0000952 mg/ml ; 0.000000253 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.07

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P301+P310+P330-P405	UN#:	1544
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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