Boc-N-Me-Tyr-OH.DCHA

Introduction

CAS No. :	95105-25-2	MDL No. :	MFCD00237569
Formula :	C27H44N2O5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	-
M.W :	476.65	Pubchem ID :	-
Synonyms :		Chemical Name :	Boc-N-Me-Tyr-OH.DCHA

Physicochemical Properties

Num. heavy atoms :	34
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.7
Num. rotatable bonds :	9
Num. H-bond acceptors :	6.0
Num. H-bond donors :	3.0
Molar Refractivity :	136.64
TPSA :	99.1 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.74 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.07
Log Po/w (XLOGP3) :	3.48
Log Po/w (WLOGP) :	5.5
Log Po/w (MLOGP) :	3.16
Log Po/w (SILICOS-IT) :	1.14
Consensus Log Po/w :	3.67

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.52
Solubility :	0.0143 mg/ml ; 0.0000299 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.24
Solubility :	0.00272 mg/ml ; 0.00000571 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-2.26
Solubility :	2.6 mg/ml ; 0.00545 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.17

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

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