1-Boc-4-Isoquinolin-1-yl-piperazine

Introduction

CAS No. :	205264-33-1	MDL No. :	MFCD18205975
Formula :	C18H23N3O2	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	WVMXGIDINZEYFT-UHFFFAOYSA-N
M.W :	313.39	Pubchem ID :	54451864
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.44
Num. rotatable bonds :	4
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	98.94
TPSA :	45.67 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.35
Log Po/w (XLOGP3) :	3.22
Log Po/w (WLOGP) :	2.53
Log Po/w (MLOGP) :	2.57
Log Po/w (SILICOS-IT) :	2.18
Consensus Log Po/w :	2.77

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.87
Solubility :	0.0423 mg/ml ; 0.000135 mol/l
Class :	Soluble
Log S (Ali) :	-3.85
Solubility :	0.0441 mg/ml ; 0.000141 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.36
Solubility :	0.0136 mg/ml ; 0.0000433 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.71

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P280-P305+P351+P338	UN#:
Hazard Statements:	H302-H315-H319-H332-H335	Packing Group:
GHS Pictogram:

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