537-47-3 4-Phenylsemicarbazide

Introduction

CAS No. :	537-47-3	MDL No. :	MFCD00007590
Formula :	C7H9N3O	Boiling Point :	-
Linear Structure Formula :	C6H5NHC(O)NHNH2	InChI Key :	MOCKWYUCPREFCZ-UHFFFAOYSA-N
M.W :	151.17	Pubchem ID :	10837
Synonyms :

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.0
Num. rotatable bonds :	3
Num. H-bond acceptors :	2.0
Num. H-bond donors :	3.0
Molar Refractivity :	41.85
TPSA :	67.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.88
Log Po/w (XLOGP3) :	0.16
Log Po/w (WLOGP) :	0.49
Log Po/w (MLOGP) :	1.09
Log Po/w (SILICOS-IT) :	-0.58
Consensus Log Po/w :	0.41

Druglikeness

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

Water Solubility

Log S (ESOL) :	-1.08
Solubility :	12.5 mg/ml ; 0.0825 mol/l
Class :	Very soluble
Log S (Ali) :	-1.13
Solubility :	11.3 mg/ml ; 0.0746 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.07
Solubility :	1.28 mg/ml ; 0.00847 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	2.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.52

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P233-P260-P261-P264-P271-P280-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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