89985-86-4 (R)-tert-Butyl (1-hydroxybut-3-en-2-yl)carbamate

Introduction

CAS No. :	89985-86-4	MDL No. :	MFCD19688626
Formula :	C9H17NO3	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HYVYNSIWYIWTCK-SSDOTTSWSA-N
M.W :	187.24	Pubchem ID :	10965250
Synonyms :

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.67
Num. rotatable bonds :	6
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	50.58
TPSA :	58.56 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) :	-6.79 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.14
Log Po/w (XLOGP3) :	0.92
Log Po/w (WLOGP) :	1.06
Log Po/w (MLOGP) :	0.84
Log Po/w (SILICOS-IT) :	0.61
Consensus Log Po/w :	1.11

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.18
Solubility :	12.2 mg/ml ; 0.0654 mol/l
Class :	Very soluble
Log S (Ali) :	-1.74
Solubility :	3.44 mg/ml ; 0.0184 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-1.16
Solubility :	13.0 mg/ml ; 0.0697 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.04

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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