(S)-2-(2-(((9H-Fluoren-9-yl)methoxy)carbonyl)-1,2,3,4-tetrahydroisoquinolin-3-yl)acetic acid

Introduction

CAS No. :	270062-99-2	MDL No. :	MFCD01861032
Formula :	C26H23NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZYNHEOMLCMDTDW-IBGZPJMESA-N
M.W :	413.47	Pubchem ID :	2761616
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.23
Num. rotatable bonds :	6
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	121.33
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.06
Log Po/w (XLOGP3) :	4.33
Log Po/w (WLOGP) :	4.3
Log Po/w (MLOGP) :	3.84
Log Po/w (SILICOS-IT) :	4.16
Consensus Log Po/w :	3.94

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-5.17
Solubility :	0.00283 mg/ml ; 0.00000684 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.45
Solubility :	0.00147 mg/ml ; 0.00000356 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-7.19
Solubility :	0.0000266 mg/ml ; 0.0000000644 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.04

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501	UN#:
Hazard Statements:	H302-H312-H332	Packing Group:
GHS Pictogram:

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