Boc-Tic-OH

Introduction

CAS No. :	78879-20-6	MDL No. :	MFCD00143845
Formula :	C15H19NO4	Boiling Point :	-
Linear Structure Formula :	(CH3)3COCONC9H9CO2H	InChI Key :	HFPVZPNLMJDJFB-LBPRGKRZSA-N
M.W :	277.32	Pubchem ID :	664088
Synonyms :		Chemical Name :	Boc-Tic-OH

Physicochemical Properties

Num. heavy atoms :	20
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.47
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	78.2
TPSA :	66.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.38 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.46
Log Po/w (XLOGP3) :	2.27
Log Po/w (WLOGP) :	1.9
Log Po/w (MLOGP) :	1.83
Log Po/w (SILICOS-IT) :	1.47
Consensus Log Po/w :	1.99

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.95
Solubility :	0.313 mg/ml ; 0.00113 mol/l
Class :	Soluble
Log S (Ali) :	-3.31
Solubility :	0.136 mg/ml ; 0.000489 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.6
Solubility :	0.689 mg/ml ; 0.00248 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.88

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H319	Packing Group:	N/A
GHS Pictogram:

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