Octyl 2-amino-3-(1H-indol-3-yl)propanoate hydrochloride

Introduction

CAS No. :	6278-90-6	MDL No. :	MFCD00050620
Formula :	C19H29ClN2O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IASIBURGMIVLIA-UHFFFAOYSA-N
M.W :	352.90	Pubchem ID :	14775220
Synonyms :		Chemical Name :	Octyl 2-amino-3-(1H-indol-3-yl)propanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	9
Fraction Csp3 :	0.53
Num. rotatable bonds :	11
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	102.29
TPSA :	68.11 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-4.36 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	5.76
Log Po/w (WLOGP) :	4.74
Log Po/w (MLOGP) :	2.82
Log Po/w (SILICOS-IT) :	4.78
Consensus Log Po/w :	3.62

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.21
Solubility :	0.00218 mg/ml ; 0.00000619 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.96
Solubility :	0.0000388 mg/ml ; 0.00000011 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-6.27
Solubility :	0.00019 mg/ml ; 0.00000054 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	3.25

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

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