178432-49-0 Fmoc-7-hydroxy-(s)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

Introduction

CAS No. :	178432-49-0	MDL No. :	MFCD00792388
Formula :	C25H21NO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ZBLZSUJEVZOPJV-QHCPKHFHSA-N
M.W :	415.44	Pubchem ID :	1512557
Synonyms :

Physicochemical Properties

Num. heavy atoms :	31
Num. arom. heavy atoms :	18
Fraction Csp3 :	0.2
Num. rotatable bonds :	5
Num. H-bond acceptors :	5.0
Num. H-bond donors :	2.0
Molar Refractivity :	118.54
TPSA :	87.07 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.97 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.57
Log Po/w (XLOGP3) :	4.04
Log Po/w (WLOGP) :	3.62
Log Po/w (MLOGP) :	3.09
Log Po/w (SILICOS-IT) :	3.28
Consensus Log Po/w :	3.32

Druglikeness

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

Water Solubility

Log S (ESOL) :	-5.06
Solubility :	0.00361 mg/ml ; 0.0000087 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.57
Solubility :	0.00111 mg/ml ; 0.00000268 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-6.21
Solubility :	0.000256 mg/ml ; 0.000000617 mol/l
Class :	Poorly soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	3.97

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

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