Boc-Pyr-Obzl

Introduction

CAS No. :	113400-36-5	MDL No. :	MFCD04115781
Formula :	C17H21NO5	Boiling Point :	-
Linear Structure Formula :	(CH3)3COCOC4H5NOCO2CH2C6H5	InChI Key :	TZNBTMCEMLXYEM-ZDUSSCGKSA-N
M.W :	319.35	Pubchem ID :	8027482
Synonyms :

Physicochemical Properties

Num. heavy atoms :	23
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	87.37
TPSA :	72.91 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.83
Log Po/w (XLOGP3) :	2.41
Log Po/w (WLOGP) :	2.12
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	2.09
Consensus Log Po/w :	2.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.07
Solubility :	0.272 mg/ml ; 0.000852 mol/l
Class :	Soluble
Log S (Ali) :	-3.58
Solubility :	0.0834 mg/ml ; 0.000261 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.47
Solubility :	0.107 mg/ml ; 0.000336 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.25

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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