Boc-Dap(Z)-OH.DCHA

Introduction

CAS No. :	65710-58-9	MDL No. :	MFCD00236880
Formula :	C28H45N3O6	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	RPWGTQRQPVPFKR-YDALLXLXSA-N
M.W :	519.67	Pubchem ID :	2755949
Synonyms :

Physicochemical Properties

Num. heavy atoms :	37
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.68
Num. rotatable bonds :	13
Num. H-bond acceptors :	7.0
Num. H-bond donors :	4.0
Molar Refractivity :	143.8
TPSA :	125.99 Ų

Pharmacokinetics

GI absorption :	Low
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) :	-7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	5.53
Log Po/w (XLOGP3) :	2.91
Log Po/w (WLOGP) :	4.98
Log Po/w (MLOGP) :	2.66
Log Po/w (SILICOS-IT) :	0.83
Consensus Log Po/w :	3.38

Druglikeness

Lipinski :	1.0
Ghose :	None
Veber :	1.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-4.16
Solubility :	0.0362 mg/ml ; 0.0000696 mol/l
Class :	Moderately soluble
Log S (Ali) :	-5.22
Solubility :	0.00316 mg/ml ; 0.00000607 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.29
Solubility :	0.267 mg/ml ; 0.000513 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	2.0
Synthetic accessibility :	4.64

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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