(S)-Methyl 6-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-2-aminohexanoate hydrochloride

Introduction

CAS No. :	201009-98-5	MDL No. :	MFCD00153447
Formula :	C22H27ClN2O4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	KKSJCURWQOUTKB-BDQAORGHSA-N
M.W :	418.91	Pubchem ID :	56776970
Synonyms :		Chemical Name :	(S)-Methyl 6-((((9H-fluoren-9-yl)methoxy)carbonyl)amino)-2-aminohexanoate hydrochloride

Physicochemical Properties

Num. heavy atoms :	29
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.36
Num. rotatable bonds :	11
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	113.59
TPSA :	90.65 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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	3.95
Log Po/w (WLOGP) :	4.0
Log Po/w (MLOGP) :	2.62
Log Po/w (SILICOS-IT) :	3.44
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.51
Solubility :	0.0131 mg/ml ; 0.0000312 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.55
Solubility :	0.00117 mg/ml ; 0.00000279 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.42
Solubility :	0.000158 mg/ml ; 0.000000378 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.09

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

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