tert-Butyl 4-(3-iodobenzoyl)piperazine-1-carboxylate

Introduction

CAS No. :	838845-52-6	MDL No. :	MFCD14635742
Formula :	C16H21IN2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	DYWUNSKOZOZBCR-UHFFFAOYSA-N
M.W :	416.25	Pubchem ID :	46532955
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	5
Num. H-bond acceptors :	3.0
Num. H-bond donors :	0.0
Molar Refractivity :	101.03
TPSA :	49.85 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.93 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.39
Log Po/w (XLOGP3) :	2.69
Log Po/w (WLOGP) :	2.22
Log Po/w (MLOGP) :	2.69
Log Po/w (SILICOS-IT) :	2.57
Consensus Log Po/w :	2.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.99
Solubility :	0.0429 mg/ml ; 0.000103 mol/l
Class :	Soluble
Log S (Ali) :	-3.39
Solubility :	0.17 mg/ml ; 0.000408 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.88
Solubility :	0.0542 mg/ml ; 0.00013 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.58

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362	UN#:	N/A
Hazard Statements:	H315-H319	Packing Group:	N/A
GHS Pictogram:

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