(6R,12aR)-6-(Benzo[d][1,3]dioxol-5-yl)-2-methyl-2,3,12,12a-tetrahydropyrazino[1',2':1,6]pyrido[3,4-b

Introduction

CAS No. :	171596-29-5	MDL No. :	MFCD07771966
Formula :	C22H19N3O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	WOXKDUGGOYFFRN-IIBYNOLFSA-N
M.W :	389.40	Pubchem ID :	110635
Synonyms :	IC-351	Chemical Name :	(6R,12aR)-6-(Benzo[d][1,3]dioxol-5-yl)-2-methyl-2,3,12,12a-tetrahydropyrazino[1',2':1,6]pyrido[3,4-b]indole-1,4(6H,7H)-dione

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	15
Fraction Csp3 :	0.27
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	112.61
TPSA :	74.87 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.81
Log Po/w (XLOGP3) :	2.29
Log Po/w (WLOGP) :	1.13
Log Po/w (MLOGP) :	1.45
Log Po/w (SILICOS-IT) :	2.59
Consensus Log Po/w :	2.05

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.01
Solubility :	0.0377 mg/ml ; 0.0000969 mol/l
Class :	Moderately soluble
Log S (Ali) :	-3.5
Solubility :	0.123 mg/ml ; 0.000316 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-5.52
Solubility :	0.00117 mg/ml ; 0.00000301 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	1.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.82

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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