Boc-Cys(Dpm)-OH

Introduction

CAS No. :	21947-97-7	MDL No. :	MFCD00151869
Formula :	C21H25NO4S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	AMTHPOXIVDHMLZ-KRWDZBQOSA-N
M.W :	387.49	Pubchem ID :	7015794
Synonyms :

Physicochemical Properties

Num. heavy atoms :	27
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.33
Num. rotatable bonds :	10
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	108.23
TPSA :	100.93 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	Yes
Log Kp (skin permeation) :	-5.54 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.0
Log Po/w (XLOGP3) :	4.4
Log Po/w (WLOGP) :	4.16
Log Po/w (MLOGP) :	3.39
Log Po/w (SILICOS-IT) :	3.6
Consensus Log Po/w :	3.71

Druglikeness

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

Water Solubility

Log S (ESOL) :	-4.68
Solubility :	0.00803 mg/ml ; 0.0000207 mol/l
Class :	Moderately soluble
Log S (Ali) :	-6.24
Solubility :	0.000225 mg/ml ; 0.00000058 mol/l
Class :	Poorly soluble
Log S (SILICOS-IT) :	-5.78
Solubility :	0.000637 mg/ml ; 0.00000164 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	3.0
Synthetic accessibility :	4.09

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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