60372-77-2 (S)-Ethyl 2-dodecanamido-5-guanidinopentanoate hydrochloride

Introduction

CAS No. :	60372-77-2	MDL No. :	MFCD11983056
Formula :	C20H41ClN4O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CUBZMGWLVMQKNE-LMOVPXPDSA-N
M.W :	421.02	Pubchem ID :	25229630
Synonyms :	Ethyl Lauroyl Arginate Hydrochloride	Chemical Name :	(S)-Ethyl 2-dodecanamido-5-guanidinopentanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	28
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.85
Num. rotatable bonds :	20
Num. H-bond acceptors :	4.0
Num. H-bond donors :	4.0
Molar Refractivity :	118.61
TPSA :	117.3 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.37
Log Po/w (WLOGP) :	4.02
Log Po/w (MLOGP) :	2.6
Log Po/w (SILICOS-IT) :	4.02
Consensus Log Po/w :	3.2

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.51
Solubility :	0.0129 mg/ml ; 0.0000307 mol/l
Class :	Moderately soluble
Log S (Ali) :	-7.59
Solubility :	0.0000109 mg/ml ; 0.0000000259 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.78
Solubility :	0.000697 mg/ml ; 0.00000166 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.99

Signal Word:	Danger	Class:	9
Precautionary Statements:	P280-P305+P351+P338+P310	UN#:	3077
Hazard Statements:	H318-H400	Packing Group:	Ⅲ
GHS Pictogram:

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