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

Introduction

CAS No. :	136030-33-6	MDL No. :	MFCD00144368
Formula :	C25H21NO4	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LIRBCUNCXDZOOU-QHCPKHFHSA-N
M.W :	399.44	Pubchem ID :	978341
Synonyms :

Physicochemical Properties

Num. heavy atoms :	30
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.2
Num. rotatable bonds :	5
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	116.52
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 :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.59
Log Po/w (XLOGP3) :	4.4
Log Po/w (WLOGP) :	3.91
Log Po/w (MLOGP) :	3.63
Log Po/w (SILICOS-IT) :	3.76
Consensus Log Po/w :	3.66

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.2
Solubility :	0.00251 mg/ml ; 0.00000627 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.52
Solubility :	0.0012 mg/ml ; 0.00000301 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.8
Solubility :	0.0000636 mg/ml ; 0.000000159 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.94

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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