61925-78-8 Boc-D-Cys(pMeBzl)-OH

Introduction

CAS No. :	61925-78-8	MDL No. :	MFCD00076924
Formula :	C16H23NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CUNVVZWSABRKAL-CYBMUJFWSA-N
M.W :	325.42	Pubchem ID :	6992557
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.5
Num. rotatable bonds :	9
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	88.71
TPSA :	100.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.68
Log Po/w (XLOGP3) :	3.07
Log Po/w (WLOGP) :	3.05
Log Po/w (MLOGP) :	2.47
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.8

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.4
Solubility :	0.13 mg/ml ; 0.000399 mol/l
Class :	Soluble
Log S (Ali) :	-4.86
Solubility :	0.00453 mg/ml ; 0.0000139 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.05
Solubility :	0.0287 mg/ml ; 0.0000883 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.54

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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