H-Pro-OtBu.HCl

Introduction

CAS No. :	5497-76-7	MDL No. :	MFCD00153459
Formula :	C9H18ClNO2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IUUYANMOEMBTBV-FJXQXJEOSA-N
M.W :	207.70	Pubchem ID :	6453107
Synonyms :		Chemical Name :	H-Pro-OtBu.HCl

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.89
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	58.27
TPSA :	38.33 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.0
Log Po/w (XLOGP3) :	1.89
Log Po/w (WLOGP) :	1.5
Log Po/w (MLOGP) :	1.31
Log Po/w (SILICOS-IT) :	1.31
Consensus Log Po/w :	1.2

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	1.57 mg/ml ; 0.00758 mol/l
Class :	Soluble
Log S (Ali) :	-2.32
Solubility :	1.0 mg/ml ; 0.00482 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.7
Solubility :	4.11 mg/ml ; 0.0198 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.3

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P280-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

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