160232-08-6|tert-Butyl ((2S,3R)-3-hydroxy-4-(isobutylamino)-1-phenylbutan-2-yl)carbamate

Introduction

CAS No. :	160232-08-6	MDL No. :	MFCD15144668
Formula :	C19H32N2O3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	NVEPLQDORJSXRO-DLBZAZTESA-N
M.W :	336.47	Pubchem ID :	9902339
Synonyms :

Physicochemical Properties

Num. heavy atoms :	24
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.63
Num. rotatable bonds :	11
Num. H-bond acceptors :	4.0
Num. H-bond donors :	3.0
Molar Refractivity :	97.57
TPSA :	70.59 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	Yes
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.06 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.65
Log Po/w (XLOGP3) :	3.23
Log Po/w (WLOGP) :	2.73
Log Po/w (MLOGP) :	2.46
Log Po/w (SILICOS-IT) :	3.02
Consensus Log Po/w :	3.02

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.42
Solubility :	0.128 mg/ml ; 0.00038 mol/l
Class :	Soluble
Log S (Ali) :	-4.39
Solubility :	0.0139 mg/ml ; 0.0000412 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-4.93
Solubility :	0.00396 mg/ml ; 0.0000118 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.63

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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