213819-48-8 (S)-4-Ethyl-4-hydroxy-11-(2-(isopropylamino)ethyl)-1H-pyrano[3',4':6,7]indolizino[1,2-b]

Introduction

CAS No. :	213819-48-8	MDL No. :	MFCD07772313
Formula :	C25H28ClN3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	SJKBXKKZBKCHET-UQIIZPHYSA-N
M.W :	469.96	Pubchem ID :	6918340
Synonyms :	(S)-CKD602;7-[2-(N-isopropylamino)ethyl]-(20S)-Camptothecin;Belotecan (hydrochloride);CKD-602	Chemical Name :	(S)-4-Ethyl-4-hydroxy-11-(2-(isopropylamino)ethyl)-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione hydrochloride

Physicochemical Properties

Num. heavy atoms :	33
Num. arom. heavy atoms :	16
Fraction Csp3 :	0.4
Num. rotatable bonds :	5
Num. H-bond acceptors :	6.0
Num. H-bond donors :	2.0
Molar Refractivity :	129.28
TPSA :	93.45 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-6.92 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.17
Log Po/w (WLOGP) :	3.16
Log Po/w (MLOGP) :	2.12
Log Po/w (SILICOS-IT) :	4.43
Consensus Log Po/w :	2.58

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.78
Solubility :	0.00781 mg/ml ; 0.0000166 mol/l
Class :	Moderately soluble
Log S (Ali) :	-4.8
Solubility :	0.00739 mg/ml ; 0.0000157 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.44
Solubility :	0.0000171 mg/ml ; 0.0000000363 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	4.54

Signal Word:	Danger	Class:	6.1
Precautionary Statements:	P501-P270-P264-P301+P310+P330-P405	UN#:	2811
Hazard Statements:	H301	Packing Group:	Ⅲ
GHS Pictogram:

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