(5S,8S,10aR)-N-Benzhydryl-5-((S)-2-(methylamino)propanamido)-3-(3-methylbutanoyl)-6-oxodecahydropyrr

Introduction

CAS No. :	1071992-99-8	MDL No. :	MFCD22124467
Formula :	C32H43N5O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LSXUTRRVVSPWDZ-MKKUMYSQSA-N
M.W :	561.71	Pubchem ID :	25022340
Synonyms :	AT-406;Debio 1143;ARRY-334543;SM-406	Chemical Name :	(5S,8S,10aR)-N-Benzhydryl-5-((S)-2-(methylamino)propanamido)-3-(3-methylbutanoyl)-6-oxodecahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide

Physicochemical Properties

Num. heavy atoms :	41
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.5
Num. rotatable bonds :	12
Num. H-bond acceptors :	5.0
Num. H-bond donors :	3.0
Molar Refractivity :	165.83
TPSA :	110.85 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) :	-7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.65
Log Po/w (XLOGP3) :	3.12
Log Po/w (WLOGP) :	1.54
Log Po/w (MLOGP) :	1.49
Log Po/w (SILICOS-IT) :	2.86
Consensus Log Po/w :	2.53

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.71
Solubility :	0.0109 mg/ml ; 0.0000194 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.12
Solubility :	0.00429 mg/ml ; 0.00000764 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.13
Solubility :	0.0000417 mg/ml ; 0.0000000743 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	5.0

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P280-P301+P312-P302+P352-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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